Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 8h2O-BF3/ CONF36 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3402,-1.5389,-.5113;-.2425,-.6075,-1.3888;.1037,-2.8164,-.9278;1.7243,-1.2647,-.4327;-.2111,-1.369,.8729;-1.1966,-1.6147,.9688;-.0519,-.4455,1.3609;2.8105,1.5967,.9979;1.2044,2.1046,-1.4025;.0512,.8067,2.004;-.4844,1.4601,1.5138;-1.4078,2.3806,.2635;-.7618,2.4491,-.4869;.9697,1.1569,2.056;-1.7085,3.271,.4556;2.607,1.6722,1.9459;3.1744,1.037,2.3872;.3261,2.3525,-1.74;.0412,1.5647,-2.2118;-2.7204,-1.7575,1.0167;-3.0314,-1.0015,.4609;-3.0293,-2.5599,.5907;2.7167,1.1646,-.7932;2.383,.2467,-.7342;3.4737,1.1439,-1.3823;-3.1561,.3135,-.6227;-2.5819,.0225,-1.3367;-2.6907,1.0814,-.2469; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084032/Gau-27678.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084032/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF36/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF36 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 16 18 20 20 21 23 23 26 26 2 3 4 5 24 6 7 20 10 16 23 18 23 11 14 12 13 15 28 18 16 17 19 21 22 26 24 25 27 28 1.4061 1.3643 1.4133 1.4996 1.676 1.0202 1.0566 1.5312 1.4115 0.9725 1.8449 0.973 1.882 0.9767 0.9843 1.8064 0.9925 0.9592 1.8959 1.6623 1.72 0.9592 0.9614 0.9885 0.9595 1.7085 0.9784 0.9595 0.9613 0.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 16 18 7 7 11 11 11 11 13 13 15 8 8 14 9 9 13 6 6 21 8 8 8 9 9 24 21 21 27 1 1 1 1 1 1 4 5 5 5 8 9 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 24 6 7 7 23 23 11 14 14 13 15 28 15 28 28 14 17 17 13 19 19 21 22 22 9 24 25 24 25 25 27 28 28 110.9719 108.1824 110.4046 111.62 108.9162 106.6605 123.3589 114.4978 118.0332 108.2109 162.5325 164.7726 108.9509 114.0765 107.4729 103.0551 119.6441 100.5475 106.9385 106.5084 118.5457 103.7921 105.862 109.5915 110.1226 103.2303 102.9211 102.9545 112.611 106.771 103.779 100.2871 124.123 102.3575 116.4902 106.6128 101.2179 109.1143 103.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 10 12 10 20 4 12 5 5 10 12 10 20 4 12 6 7 11 13 14 21 24 28 6 7 11 13 14 21 24 28 20 10 12 18 16 26 23 26 20 10 12 18 16 26 23 26 12 9 2 1 4 1 10 1 12 9 2 1 4 1 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.8983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7024 165.583 172.8066 172.8747 165.5891 172.4812 167.0407 177.8633 175.3444 180.3798 178.7547 177.5948 181.5076 178.0245 186.5604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 16 16 16 23 23 18 18 18 7 7 7 14 14 14 7 7 11 11 11 11 15 15 28 28 11 11 13 13 15 15 6 6 22 22 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 4 4 4 5 5 5 5 5 5 23 23 23 10 10 10 10 20 20 20 20 16 16 23 23 23 18 18 23 23 23 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 26 24 24 24 6 7 6 7 6 7 8 9 25 11 14 11 14 21 22 21 22 14 17 9 24 25 13 19 8 24 25 13 15 28 13 15 28 8 17 8 17 9 19 9 19 9 19 21 27 21 27 21 27 27 28 27 28 25.1374 147.5085 -93.6358 67.477 -61.6994 -54.6061 176.2175 -175.2104 55.6132 96.4761 -8.9151 -133.4581 66.5575 -53.7152 -63.9032 175.8241 -65.1135 48.3501 65.0241 178.4877 -13.1931 102.1909 66.0045 -39.5682 -157.862 85.102 -24.2142 -111.4339 -7.4316 108.4302 -74.035 167.2874 34.3407 46.0114 -72.6661 154.3871 52.2086 -59.3318 -66.1185 -177.6589 -15.9109 92.3396 111.9882 -139.7613 -119.5583 -11.3078 11.1308 -92.4001 116.7745 13.2436 -123.3993 133.0698 52.8295 -54.1318 -62.7233 -169.6846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 951.5945158953 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 26 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00187 0.00225 0.00340 0.00429 0.00506 0.00627 0.00717 0.00747 0.00880 0.01217 0.01442 0.01726 0.01752 0.02183 0.02330 0.02608 0.02919 0.03292 0.03352 0.03940 0.04049 0.04401 0.04589 0.04794 0.04907 0.05077 0.05108 0.05522 0.05692 0.05757 0.05985 0.06164 0.06840 0.07149 0.07425 0.07493 0.07907 0.08174 0.08282 0.08802 0.08935 0.09186 0.09426 0.09536 0.10000 0.10356 0.10965 0.11668 0.12046 0.12316 0.13631 0.14784 0.16110 0.18068 0.19162 0.20047 0.22501 0.30789 0.35339 0.39667 0.40954 0.43374 0.47405 0.48025 0.49039 0.50110 0.50859 0.51400 0.52240 0.52501 0.53008 0.55110 0.55243 0.55587 0.55624 0.55683 0.57365 -1.81221897e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.71004 2.58244 2.66953 2.83813 3.27672 1.91359 1.96746 2.97349 2.76976 1.84493 3.45382 1.83587 3.73321 1.84753 1.85590 3.44563 1.87550 1.81792 3.63662 3.21256 3.31771 1.81677 1.83285 1.86917 1.81777 3.27233 1.84790 1.81868 1.82883 1.84150 1.92922 1.88379 1.90604 1.97870 1.90032 1.86373 2.35432 1.99327 2.04041 1.89737 2.81011 2.70507 1.95859 2.03508 1.86346 1.71899 2.17410 1.67394 1.87544 1.83560 2.12495 1.87884 1.86761 2.12355 2.06258 1.80615 1.78354 1.76981 2.08634 1.87739 1.66931 1.85234 2.20946 1.71307 2.08790 1.86279 1.75667 2.01482 1.81023 2.93375 3.17324 2.86499 2.87986 3.03780 2.80729 2.93477 2.81749 3.12368 3.07382 3.20455 3.10675 3.02863 3.21878 3.21870 3.24583 0.49932 2.64236 -1.54811 1.20981 -1.03298 -0.89820 -3.14100 -3.04068 0.99971 1.44830 -0.23111 -2.39921 1.16242 -1.00388 -1.10512 3.01177 -1.08524 0.94691 1.14655 -3.10448 0.23271 2.54240 0.77985 -0.96879 3.11505 1.67578 -0.27917 -1.85150 0.02001 2.01984 -1.28780 2.95481 0.55376 0.87213 -1.16843 2.71369 0.66386 -1.48543 -1.47586 2.65804 -0.59516 1.31431 1.70096 -2.67276 -2.27768 -0.36821 0.33867 -1.44924 2.06943 0.28152 -2.09500 2.40027 0.71350 -1.15799 -1.41581 2.99589 -0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00021 -0.00011 -0.00009 0.00001 -0.00046 0.00008 -0.00006 -0.00053 0.00024 0.00003 -0.00015 0.00000 -0.00063 -0.00000 0.00001 -0.00006 -0.00000 -0.00001 -0.00005 -0.00021 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00010 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00014 -0.00003 0.00012 0.00003 -0.00038 0.00031 -0.00007 -0.00016 -0.00024 -0.00021 0.00026 -0.00008 -0.00004 0.00027 0.00006 -0.00037 0.00012 -0.00002 -0.00002 -0.00015 -0.00002 0.00022 -0.00038 0.00000 0.00008 -0.00009 0.00038 0.00001 0.00002 -0.00016 -0.00011 0.00027 0.00006 -0.00000 -0.00002 -0.00033 0.00003 0.00001 -0.00016 -0.00025 -0.00016 0.00044 -0.00011 0.00031 0.00031 0.00030 0.00014 0.00004 0.00008 -0.00025 -0.00009 -0.00018 0.00043 -0.00052 -0.00054 -0.00039 -0.00012 -0.00011 -0.00008 -0.00008 -0.00014 -0.00013 0.00077 0.00066 0.00041 0.00042 0.00036 0.00016 0.00010 -0.00001 0.00019 0.00002 0.00022 0.00091 0.00106 -0.00048 -0.00076 -0.00047 0.00107 0.00115 -0.00112 -0.00124 -0.00103 -0.00004 -0.00048 -0.00008 -0.00009 -0.00053 -0.00013 -0.00019 -0.00034 -0.00048 -0.00063 -0.00021 -0.00032 0.00008 -0.00003 0.00015 0.00004 0.00012 0.00013 0.00035 0.00037 0.00038 0.00039 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3.17335 2.86485 2.87975 3.03795 2.80734 2.93523 2.81799 3.12405 3.07352 3.20424 3.10680 3.02806 3.21876 3.21840 3.24613 0.49880 2.64197 -1.54844 1.20964 -1.03333 -0.89833 -3.14131 -3.04088 0.99933 1.44921 -0.23043 -2.39879 1.16249 -1.00368 -1.10520 3.01181 -1.08530 0.94689 1.14677 -3.10423 0.23377 2.54373 0.77933 -0.96960 3.11464 1.67702 -0.27763 -1.85294 0.01844 2.01843 -1.28755 2.95470 0.55387 0.87211 -1.16882 2.71353 0.66356 -1.48601 -1.47604 2.65757 -0.59522 1.31407 1.70119 -2.67270 -2.27749 -0.36820 0.33883 -1.44914 2.06981 0.28183 -2.09484 2.40037 0.71333 -1.15810 -1.41635 2.99541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001365 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.556009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 16 18 20 20 21 23 23 26 26 2 3 4 5 24 6 7 20 10 16 23 18 23 11 14 12 13 15 28 18 16 17 19 21 22 26 24 25 27 28 1.4341 1.3666 1.4127 1.5019 1.734 1.0126 1.0411 1.5735 1.4657 0.9763 1.8277 0.9715 1.9755 0.9777 0.9821 1.8233 0.9925 0.962 1.9244 1.7 1.7557 0.9614 0.9699 0.9891 0.9619 1.7316 0.9779 0.9624 0.9678 0.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 16 18 7 7 11 11 11 11 13 13 15 8 8 14 9 9 13 6 6 21 8 8 8 9 9 24 21 21 27 1 1 1 1 1 1 4 5 5 5 8 9 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 24 6 7 7 23 23 11 14 14 13 15 28 15 28 28 14 17 17 13 19 19 21 22 22 9 24 25 24 25 25 27 28 28 110.536 107.9331 109.2078 113.3713 108.8805 106.784 134.8926 114.2061 116.9068 108.711 161.0075 154.9889 112.219 116.6015 106.7685 98.491 124.5667 95.9096 107.4549 105.1719 121.7505 107.6494 107.0064 121.6703 118.1774 103.485 102.1891 101.4028 119.5383 107.5664 95.6446 106.1314 126.5927 98.1514 119.628 106.7298 100.6496 115.4409 103.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 20 4 12 5 5 10 12 10 20 4 6 7 11 13 14 21 24 28 6 7 11 13 14 21 24 20 10 12 18 16 26 23 26 20 10 12 18 16 26 23 12 9 2 1 4 1 10 1 12 9 2 1 4 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8135 164.1519 165.004 174.0533 160.8457 168.1502 161.4302 178.9737 176.1169 183.6074 178.0039 173.5275 184.4226 184.4179 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 16 16 16 23 23 18 18 18 7 7 7 14 14 14 7 7 11 11 11 11 15 15 28 28 11 11 13 13 15 15 6 6 22 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 4 4 4 5 5 5 5 5 5 23 23 23 10 10 10 10 20 20 20 20 16 16 23 23 23 18 18 23 23 23 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 24 24 24 6 7 6 7 6 7 8 9 25 11 14 11 14 21 22 21 22 14 17 9 24 25 13 19 8 24 25 13 15 28 13 15 28 8 17 8 17 9 19 9 19 9 19 21 27 21 27 21 27 27 28 27 28.6092 151.3962 -88.7 69.3171 -59.1856 -51.4632 -179.9659 -174.2183 57.2789 82.9813 -13.2419 -137.4647 66.602 -57.5179 -63.3185 172.5616 -62.1798 54.2541 65.6926 -177.8734 13.3331 145.6687 44.6818 -55.5078 178.4795 96.015 -15.9953 -106.0832 1.1463 115.7286 -73.7858 169.2984 31.728 49.9694 -66.9464 155.4832 38.0362 -85.109 -84.5604 152.2944 -34.1001 75.3043 97.4576 -153.1379 -130.5015 -21.097 19.4045 -83.0354 118.5697 16.1299 -120.0348 137.5254 40.8805 -66.3478 -81.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0297254706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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3.186314 4.812084 3.533983 6.281212 7.109953 3.999705 3.515859 2.683846 1.731644 3.193092 6.018364 5.599058 6.822361 0.000000 3.047205 2.007920 3.616061 4.180921 3.203846 2.932489 3.353995 5.871480 4.177046 3.989624 3.567227 3.045551 3.070906 4.709333 3.832851 6.037472 6.870954 3.465014 2.814337 2.929280 2.134147 3.372593 5.389524 4.915364 6.131169 0.967778 0.000000 3.978288 3.079616 4.806991 4.933799 3.661228 3.375645 3.396330 5.712210 4.249816 3.473893 2.783977 1.924417 2.384972 4.241172 2.564608 5.668800 6.529551 3.507021 3.242809 3.198306 2.323358 3.883297 5.646584 5.364608 6.490163 0.974480 1.527584 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.19339934e+00 5.51305292e-01 -3.77843035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000091718 -0.002696413 0.003373759 -0.005537320 0.008388252 -0.003946050 -0.003068865 -0.006894077 -0.001484325 0.006154387 0.002766335 0.001800103 -0.001568374 0.000656529 0.002646914 0.004023704 0.000377793 -0.001102902 -0.000190446 -0.003812948 -0.002928407 0.001618601 -0.000176031 -0.003569601 0.003287770 -0.000626848 0.000493703 -0.000263786 0.000907754 0.001767480 -0.000851496 0.001584108 -0.000503449 -0.001367896 -0.003419977 0.001874343 0.000922621 0.001399906 -0.001357241 0.000118970 0.001177191 0.000609693 -0.001242616 0.003183363 0.000555762 -0.002700840 0.001472814 0.001608013 0.003086352 -0.001316372 0.001920102 -0.001088830 0.002504290 0.001149005 -0.000979809 -0.004396084 -0.002242549 -0.000072236 0.000220546 0.001917153 -0.001466716 0.000218149 -0.000681432 -0.001996706 -0.002933028 -0.000641363 -0.001982966 0.003700660 0.001985871 -0.000209425 -0.003331047 -0.000525308 0.002742789 0.000066524 -0.001851129 -0.002135939 -0.000890268 0.001912953 0.003174389 -0.001084978 -0.003335578 0.001502967 0.002953856 0.000554485 0.008388252 0.002513572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514370572674 -936.514372164733 -0.000001592059 -936.514372159235 0.000000005497 -936.514372185661 -0.000000026425 -936.514372186143 -0.000000000482 -936.514372186112 0.000000000031 -936.514372186 6 9.336490102635e+02 -4.124110535588e+03 1.302412764247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16872.200S Fri May 5 10:25:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.900548 -0.412118 -0.313308 -0.393893 -0.884916 0.527750 0.545203 0.360892 0.349774 -0.750983 0.376519 -0.772839 0.420159 0.433777 0.301377 -0.625995 0.264904 -0.567149 0.261912 -0.682522 0.392839 0.281380 -0.676177 0.302487 0.309294 -0.544114 0.245671 0.349531 -0.00000 -24.66160 -24.66026 -24.64170 -19.17093 -19.17060 -19.15273 -19.14815 -19.14513 -19.13859 -19.13547 -19.13110 -6.87563 -1.21326 -1.17266 -1.16486 -1.07289 -1.06079 -1.04569 -1.03916 -1.03559 -1.02571 -1.01865 -1.01673 -0.60709 -0.59356 -0.58452 -0.57130 -0.56428 -0.56131 -0.55562 -0.54874 -0.54241 -0.53043 -0.51690 -0.50345 -0.45817 -0.45012 -0.44494 -0.43799 -0.42809 -0.42086 -0.41448 -0.41017 -0.40447 -0.40005 -0.39181 -0.38337 -0.38004 -0.37197 -0.36226 -0.34925 -0.34492 -0.34395 -0.33744 -0.33344 -0.32653 -0.02133 0.00053 0.01807 0.02241 0.04713 0.04901 0.06655 0.07340 0.08699 0.08858 0.09963 0.11236 0.11630 0.12549 0.12886 0.13348 0.13990 0.14434 0.15137 0.15613 0.16353 0.17083 0.17675 0.17794 0.18546 0.19599 0.19784 0.20477 0.21094 0.21566 0.21994 0.22381 0.23129 0.23398 0.23896 0.24663 0.25063 0.25877 0.26081 0.26243 0.27122 0.27613 0.28034 0.28702 0.28927 0.29619 0.30184 0.30631 0.31226 0.31651 0.32862 0.33312 0.34537 0.35165 0.36346 0.37356 0.38262 0.39241 0.40253 0.41916 0.42843 0.44248 0.45223 0.46575 0.48008 0.48952 0.49009 0.49886 0.50833 0.52470 0.52686 0.53588 0.54097 0.55591 0.55929 0.56520 0.57570 0.59064 0.59721 0.60527 0.61885 0.62402 0.63232 0.64420 0.66055 0.68213 0.70205 0.77938 0.91339 0.93175 0.94262 0.95245 0.96523 0.97323 0.97788 0.99087 0.99180 1.00254 1.00902 1.01915 1.02165 1.03780 1.04423 1.05075 1.05393 1.05908 1.06747 1.07493 1.08839 1.09834 1.11126 1.13629 1.16109 1.17323 1.22766 1.24342 1.25572 1.25899 1.26586 1.27416 1.28320 1.29406 1.30140 1.31356 1.32490 1.33096 1.34765 1.35292 1.36457 1.37812 1.38732 1.38929 1.40536 1.40867 1.42512 1.43029 1.43284 1.45116 1.46030 1.47499 1.48743 1.49551 1.50148 1.51637 1.52665 1.53457 1.55365 1.56479 1.57762 1.58540 1.59127 1.60370 1.62962 1.64855 1.67332 1.70269 1.72224 1.72883 1.74398 1.75545 1.76813 1.79336 1.83086 1.85192 1.87614 1.98333 1.98845 2.00258 2.00869 2.01204 2.02615 2.06026 2.08020 2.13182 2.16672 2.20485 2.21108 2.23786 2.26350 2.27442 2.29208 2.30185 2.32196 2.34078 2.36110 2.37062 2.38827 2.43584 2.47800 2.49156 2.50903 2.55860 2.57937 2.59386 2.63325 2.65691 2.68356 2.69115 2.71837 2.74260 2.78484 2.81860 2.85430 2.90080 3.05423 3.06325 3.08920 3.09485 3.10486 3.11161 3.11806 3.12367 3.12963 3.14490 3.16083 3.16559 3.18995 3.22296 3.26029 3.26729 3.29086 3.29654 3.29832 3.31835 3.32409 3.34613 3.36673 3.45099 3.65288 3.65601 3.67912 3.69118 3.70697 3.72803 3.73238 3.77837 3.79092 3.79936 3.80157 3.81357 3.82327 3.83467 3.86375 3.87029 3.88405 3.88668 3.89486 3.91124 3.92341 3.92629 3.93233 3.94986 3.98216 4.07750 4.23781 4.25652 4.39345 4.64652 4.66381 4.95775 4.97341 4.98633 4.99427 5.00018 5.01543 5.04661 5.08181 5.32064 5.35765 5.36598 5.38817 5.39980 5.43357 5.45704 5.54692 5.62048 5.63586 5.64519 5.64748 5.65304 5.66121 5.72343 5.79862 6.31581 6.33749 6.36854 6.40202 6.42443 6.47522 6.50773 6.64155 6.67671 14.55821 49.84835 49.86083 49.88491 49.88761 49.91018 49.92045 49.94058 49.95228 66.82980 66.83425 66.84618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982823 -0.472178 -0.303792 -0.421829 -0.846876 0.510705 0.537749 0.368613 0.331385 -0.733472 0.366993 -0.751576 0.392903 0.420393 0.310939 -0.657881 0.281578 -0.571005 0.270695 -0.663438 0.371788 0.283092 -0.672570 0.310049 0.310566 -0.540896 0.241633 0.343609 -0.00000 1.55182741e+00 3.71648473e-01 1.09258233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9444 0.9446 0.2777 4.0654 -56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369 13.1458 -4.4328 -8.7130 -6.6102 -0.1495 -0.7369 21.0868 54.1802 6.3124 36.9991 -50.2363 17.7539 24.1886 -21.3794 -7.8411 5.8168 -1341.7499 -954.7380 -701.5761 -76.3236 -19.1654 1.1347 -9.8127 84.9896 9.1169 -503.6686 -352.2309 -316.1472 10.3065 -41.1283 -16.8456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5143722 9.04E-9 1.988E-5 9.9757938,-3.3264685,-6.6493253,4.5987004,-0.2606031,-0.1603278 C01 [X(B1F3H16O8)] 1.0638761 1.1546846 0.305122 0.000054534 -0.000000617 -0.000063159 -0.000002929 -0.000006424 0.000004796 -0.000003572 0.000007098 0.000012052 -0.000016475 0.000000890 0.000008580 -0.000009704 0.000019588 0.000047485 -0.000025850 0.000015950 -0.000012537 0.000021002 0.000008567 0.000007391 0.000010748 -0.000014538 -0.000004583 0.000019162 0.000018737 0.000051679 -0.000022777 -0.000000317 0.000007853 0.000001687 0.000004705 -0.000003362 -0.000020457 -0.000016828 0.000022848 -0.000002232 0.000000398 0.000005892 -0.000010300 -0.000017277 -0.000011091 0.000007654 0.000012163 -0.000017330 0.000003961 0.000002471 0.000002254 0.000002579 0.000009913 -0.000003020 0.000010467 -0.000023973 -0.000067801 -0.000011601 0.000000365 0.000010333 0.000012614 -0.000052168 0.000009959 0.000023709 0.000032086 -0.000023259 -0.000017128 0.000007559 0.000007408 -0.000022523 0.000025584 -0.000006873 -0.000021708 -0.000019754 0.000005940 0.000003621 -0.000005522 -0.000001141 -0.000008702 -0.000019834 0.000005117 0.000000793 -0.000001735 0.000000707 0.000023427 0.000012912 0.000003863 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.228,-1.5436,-.6672;-.4257,-.548,-1.4659;-.0588,-2.796,-1.1328;1.6104,-1.253,-.6556;-.2507,-1.4312,.7519;-1.2151,-1.7084,.8879;-.0942,-.5203,1.2312;2.8708,1.6328,.9694;1.2959,2.0705,-1.3288;.0225,.7672,1.9219;-.5403,1.4563,1.5168;-1.4599,2.4912,.3302;-.7783,2.5291,-.3901;.9255,1.1462,1.9959;-1.749,3.3926,.5017;2.5317,1.8421,1.8606;3.2298,1.6256,2.4851;.3637,2.1489,-1.5907;.1179,1.2408,-1.8268;-2.7775,-1.8246,1.0336;-3.0826,-1.0639,.4798;-3.2261,-2.6137,.7153;2.925,1.0984,-.7776;2.5585,.192,-.796;3.6961,1.0972,-1.3536;-3.0362,.2906,-.5981;-2.3364,.0117,-1.2057;-2.6935,1.1186,-.2153; Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 8h2O-BF3/ CONF36 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.228,-1.5436,-.6672;-.4257,-.548,-1.4659;-.0588,-2.796,-1.1328;1.6104,-1.253,-.6556;-.2507,-1.4312,.7519;-1.2151,-1.7084,.8879;-.0942,-.5203,1.2312;2.8708,1.6328,.9694;1.2959,2.0705,-1.3288;.0225,.7672,1.9219;-.5403,1.4563,1.5168;-1.4599,2.4912,.3302;-.7783,2.5291,-.3901;.9255,1.1462,1.9959;-1.749,3.3926,.5017;2.5317,1.8421,1.8606;3.2298,1.6256,2.4851;.3637,2.1489,-1.5907;.1179,1.2408,-1.8268;-2.7775,-1.8246,1.0336;-3.0826,-1.0639,.4798;-3.2261,-2.6137,.7153;2.925,1.0984,-.7776;2.5585,.192,-.796;3.6961,1.0972,-1.3536;-3.0362,.2906,-.5981;-2.3364,.0117,-1.2057;-2.6935,1.1186,-.2153; Optimization 8h2O-BF3/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF36/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 16 18 20 20 21 23 23 26 26 2 3 4 5 24 6 7 20 10 16 23 18 23 11 14 12 13 15 28 18 16 17 19 21 22 26 24 25 27 28 1.4341 1.3666 1.4127 1.5019 1.734 1.0126 1.0411 1.5735 1.4657 0.9763 1.8277 0.9715 1.9755 0.9777 0.9821 1.8233 0.9925 0.962 1.9244 1.7 1.7557 0.9614 0.9699 0.9891 0.9619 1.7316 0.9779 0.9624 0.9678 0.9745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 16 18 7 7 11 11 11 11 13 13 15 8 8 14 9 9 13 6 6 21 8 8 8 9 9 24 21 21 27 1 1 1 1 1 1 4 5 5 5 8 9 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 24 6 7 7 23 23 11 14 14 13 15 28 15 28 28 14 17 17 13 19 19 21 22 22 9 24 25 24 25 25 27 28 28 110.536 107.9331 109.2078 113.3713 108.8805 106.784 134.8926 114.2061 116.9068 108.711 161.0075 154.9889 112.219 116.6015 106.7685 98.491 124.5667 95.9096 107.4549 105.1719 121.7505 107.6494 107.0064 121.6703 118.1774 103.485 102.1891 101.4028 119.5383 107.5664 95.6446 106.1314 126.5927 98.1514 119.628 106.7298 100.6496 115.4409 103.7185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 10 12 10 20 4 12 5 5 10 12 10 20 4 12 6 7 11 13 14 21 24 28 6 7 11 13 14 21 24 28 20 10 12 18 16 26 23 26 20 10 12 18 16 26 23 26 12 9 2 1 4 1 10 1 12 9 2 1 4 1 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8135 164.1519 165.004 174.0533 160.8457 168.1502 161.4302 178.9737 176.1169 183.6074 178.0039 173.5275 184.4226 184.4179 185.9722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 16 16 16 23 23 18 18 18 7 7 7 14 14 14 7 7 11 11 11 11 15 15 28 28 11 11 13 13 15 15 6 6 22 22 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 4 4 4 5 5 5 5 5 5 23 23 23 10 10 10 10 20 20 20 20 16 16 23 23 23 18 18 23 23 23 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 26 24 24 24 6 7 6 7 6 7 8 9 25 11 14 11 14 21 22 21 22 14 17 9 24 25 13 19 8 24 25 13 15 28 13 15 28 8 17 8 17 9 19 9 19 9 19 21 27 21 27 21 27 27 28 27 28 28.6092 151.3962 -88.7 69.3171 -59.1856 -51.4632 -179.9659 -174.2183 57.2789 82.9813 -13.2419 -137.4647 66.602 -57.5179 -63.3185 172.5616 -62.1798 54.2541 65.6926 -177.8734 13.3331 145.6687 44.6818 -55.5078 178.4795 96.015 -15.9953 -106.0832 1.1463 115.7286 -73.7858 169.2984 31.728 49.9694 -66.9464 155.4832 38.0362 -85.109 -84.5604 152.2944 -34.1001 75.3043 97.4576 -153.1379 -130.5015 -21.097 19.4045 -83.0354 118.5697 16.1299 -120.0348 137.5254 40.8805 -66.3478 -81.12 171.6518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00033 0.00064 0.00090 0.00142 0.00144 0.00190 0.00258 0.00318 0.00337 0.00403 0.00459 0.00529 0.00589 0.00604 0.00671 0.00729 0.00798 0.00879 0.00925 0.01014 0.01061 0.01087 0.01235 0.01274 0.01369 0.01457 0.01499 0.01529 0.01566 0.01610 0.01811 0.01912 0.01958 0.02078 0.02159 0.02261 0.02639 0.02752 0.02876 0.03152 0.03292 0.03923 0.04035 0.04698 0.05106 0.05848 0.06064 0.06600 0.07060 0.07169 0.07523 0.08524 0.09024 0.09516 0.11431 0.13129 0.16378 0.18140 0.23671 0.27085 0.29512 0.30626 0.37666 0.40977 0.41782 0.43276 0.44800 0.46064 0.47651 0.47785 0.48807 0.49950 0.50500 0.51579 0.53960 0.54035 0.54062 0.54237 Angle between quadratic step and forces= 69.35 degrees. 1 2 3 0.00111587 0.00000177 0.00000000 0.00000245 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.71004 2.58244 2.66953 2.83813 3.27672 1.91359 1.96746 2.97349 2.76976 1.84493 3.45382 1.83587 3.73321 1.84753 1.85590 3.44563 1.87550 1.81792 3.63662 3.21256 3.31771 1.81677 1.83285 1.86917 1.81777 3.27233 1.84790 1.81868 1.82883 1.84150 1.92922 1.88379 1.90604 1.97870 1.90032 1.86373 2.35432 1.99327 2.04041 1.89737 2.81011 2.70507 1.95859 2.03508 1.86346 1.71899 2.17410 1.67394 1.87544 1.83560 2.12495 1.87884 1.86761 2.12355 2.06258 1.80615 1.78354 1.76981 2.08634 1.87739 1.66931 1.85234 2.20946 1.71307 2.08790 1.86279 1.75667 2.01482 1.81023 2.93375 3.17324 2.86499 2.87986 3.03780 2.80729 2.93477 2.81749 3.12368 3.07382 3.20455 3.10675 3.02863 3.21878 3.21870 3.24583 0.49932 2.64236 -1.54811 1.20981 -1.03298 -0.89820 -3.14100 -3.04068 0.99971 1.44830 -0.23111 -2.39921 1.16242 -1.00388 -1.10512 3.01177 -1.08524 0.94691 1.14655 -3.10448 0.23271 2.54240 0.77985 -0.96879 3.11505 1.67578 -0.27917 -1.85150 0.02001 2.01984 -1.28780 2.95481 0.55376 0.87213 -1.16843 2.71369 0.66386 -1.48543 -1.47586 2.65804 -0.59516 1.31431 1.70096 -2.67276 -2.27768 -0.36821 0.33867 -1.44924 2.06943 0.28152 -2.09500 2.40027 0.71350 -1.15799 -1.41581 2.99589 -0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 -0.00009 0.00024 -0.00163 0.00007 -0.00005 -0.00050 0.00009 0.00001 -0.00035 0.00010 -0.00216 -0.00001 -0.00006 0.00008 0.00006 0.00002 -0.00181 0.00018 0.00078 -0.00002 -0.00002 0.00013 -0.00002 -0.00125 0.00010 0.00001 -0.00001 0.00009 0.00005 0.00006 -0.00005 0.00005 -0.00008 -0.00004 -0.00199 0.00002 0.00027 0.00018 -0.00110 -0.00026 0.00032 -0.00077 -0.00000 0.00064 0.00092 -0.00061 -0.00023 -0.00104 0.00016 0.00030 0.00015 0.00160 -0.00259 -0.00005 -0.00009 -0.00101 0.00175 0.00011 0.00116 -0.00067 -0.00025 0.00072 -0.00063 -0.00011 0.00022 0.00030 0.00005 -0.00021 0.00007 -0.00031 0.00078 -0.00005 0.00058 0.00111 0.00105 0.00039 0.00002 -0.00070 0.00027 -0.00066 -0.00032 -0.00106 0.00007 -0.00063 -0.00049 -0.00058 0.00062 0.00006 0.00063 0.00007 0.00063 0.00008 0.00283 0.00132 0.00145 -0.00028 0.00004 -0.00074 -0.00043 -0.00073 -0.00051 -0.00022 -0.00000 0.00322 0.00555 -0.00287 -0.00389 -0.00274 0.00468 0.00606 -0.00594 -0.00631 -0.00621 0.00114 0.00024 0.00007 0.00041 -0.00049 -0.00066 -0.00005 -0.00190 0.00024 -0.00160 0.00032 -0.00049 0.00165 0.00084 0.00086 0.00005 0.00004 -0.00060 0.00055 -0.00008 -0.00081 -0.00144 0.00053 0.00019 -0.00118 -0.00151 -0.00004 -0.00007 -0.00009 0.00024 -0.00163 0.00007 -0.00005 -0.00050 0.00009 0.00001 -0.00035 0.00010 -0.00216 -0.00001 -0.00006 0.00008 0.00006 0.00002 -0.00181 0.00018 0.00078 -0.00002 -0.00002 0.00013 -0.00002 -0.00125 0.00011 0.00001 -0.00001 0.00009 0.00005 0.00006 -0.00005 0.00005 -0.00008 -0.00004 -0.00199 0.00002 0.00027 0.00018 -0.00110 -0.00027 0.00032 -0.00077 -0.00000 0.00064 0.00092 -0.00061 -0.00023 -0.00104 0.00016 0.00030 0.00015 0.00160 -0.00259 -0.00005 -0.00009 -0.00101 0.00175 0.00011 0.00116 -0.00067 -0.00025 0.00072 -0.00063 -0.00011 0.00022 0.00030 0.00005 -0.00021 0.00007 -0.00031 0.00078 -0.00005 0.00058 0.00110 0.00105 0.00039 0.00002 -0.00070 0.00027 -0.00066 -0.00032 -0.00106 0.00007 -0.00063 -0.00049 -0.00058 0.00062 0.00006 0.00063 0.00007 0.00063 0.00008 0.00283 0.00132 0.00145 -0.00028 0.00004 -0.00074 -0.00043 -0.00073 -0.00051 -0.00022 -0.00000 0.00322 0.00555 -0.00287 -0.00389 -0.00274 0.00468 0.00606 -0.00594 -0.00631 -0.00621 0.00114 0.00024 0.00007 0.00041 -0.00049 -0.00066 -0.00006 -0.00190 0.00024 -0.00160 0.00033 -0.00048 0.00165 0.00084 0.00086 0.00005 0.00004 -0.00060 0.00055 -0.00008 -0.00081 -0.00144 0.00053 0.00019 -0.00118 -0.00151 2.71000 2.58237 2.66943 2.83836 3.27509 1.91366 1.96741 2.97299 2.76986 1.84494 3.45347 1.83597 3.73105 1.84752 1.85583 3.44571 1.87556 1.81795 3.63481 3.21274 3.31849 1.81675 1.83282 1.86930 1.81775 3.27109 1.84800 1.81869 1.82883 1.84159 1.92927 1.88385 1.90598 1.97876 1.90025 1.86369 2.35233 1.99329 2.04067 1.89755 2.80901 2.70480 1.95891 2.03431 1.86346 1.71963 2.17502 1.67333 1.87521 1.83455 2.12510 1.87914 1.86777 2.12514 2.05999 1.80610 1.78344 1.76880 2.08809 1.87750 1.67047 1.85167 2.20921 1.71379 2.08727 1.86267 1.75689 2.01513 1.81028 2.93354 3.17331 2.86468 2.88064 3.03776 2.80787 2.93588 2.81854 3.12407 3.07384 3.20385 3.10703 3.02796 3.21846 3.21764 3.24590 0.49869 2.64188 -1.54868 1.21043 -1.03293 -0.89757 -3.14093 -3.04005 0.99978 1.45112 -0.22979 -2.39776 1.16215 -1.00384 -1.10586 3.01134 -1.08597 0.94640 1.14633 -3.10448 0.23592 2.54795 0.77697 -0.97269 3.11231 1.68046 -0.27311 -1.85744 0.01370 2.01364 -1.28666 2.95506 0.55383 0.87254 -1.16893 2.71303 0.66380 -1.48733 -1.47562 2.65644 -0.59483 1.31382 1.70261 -2.67192 -2.27682 -0.36816 0.33871 -1.44984 2.06999 0.28144 -2.09581 2.39883 0.71402 -1.15779 -1.41699 2.99438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.005222 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.573213e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.5643192997 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299304092 0.000000 1.434091 0.000000 1.366568 2.301976 0.000000 1.412653 2.302122 2.322649 0.000000 1.501873 2.393624 2.334831 2.340193 0.000000 2.127953 2.740482 2.569658 3.251672 1.012628 0.000000 2.180555 2.717549 3.281513 2.646240 1.041137 1.669072 0.000000 4.444293 4.642554 5.710979 3.543567 4.379366 5.278674 3.673606 0.000000 3.826163 3.136736 5.055288 3.405579 4.356946 5.049630 3.898460 2.820178 0.000000 3.476364 3.661626 4.693991 3.639516 2.505272 2.954509 1.465696 3.125578 3.726491 0.000000 3.789458 3.595425 5.033345 4.084865 3.001178 3.296421 2.046425 3.459314 3.441858 0.977670 0.000000 4.485947 3.678621 5.661967 4.941508 4.126212 4.243561 3.427299 4.461026 3.244045 2.775481 1.823350 0.000000 4.204335 3.278725 5.424551 4.481216 4.155353 4.447573 3.520774 3.995955 2.322413 3.015151 2.200907 0.992469 0.000000 3.848879 4.084171 5.128232 3.640925 3.094227 3.736122 2.098074 2.252740 3.470607 0.982099 1.573018 3.205270 3.241694 0.000000 5.444346 4.598962 6.620167 5.848689 5.057356 5.143395 4.310637 4.965730 3.790768 3.471037 2.498090 0.962004 1.575823 3.798927 0.000000 4.812403 5.052151 6.097740 4.093861 4.436786 5.252621 3.587766 0.976293 3.428040 2.730381 3.115167 4.323922 4.061247 1.755655 4.751314 0.000000 5.384375 5.804999 6.592007 4.557748 4.945896 5.781305 4.150431 1.557712 4.299275 3.367612 3.896191 5.233209 5.014811 2.403950 5.643128 0.961394 0.000000 3.808597 2.812751 4.983913 3.741903 4.322289 4.849184 3.911178 3.620247 0.971502 3.789943 3.309629 2.670714 1.700013 3.766295 3.223100 4.087302 5.010100 0.000000 3.018178 1.904052 4.099766 3.133418 3.731619 4.224248 3.535200 3.943383 1.524458 3.779644 3.414602 2.950587 2.127678 3.908217 3.679344 4.447964 5.331436 0.969900 0.000000 3.464808 3.661685 3.609458 4.736458 2.572739 1.573501 2.990051 6.622737 6.111031 3.917435 4.000345 4.566910 4.997843 4.843957 5.344110 6.505039 7.078020 5.704553 5.095253 0.000000 3.536411 3.333321 3.839804 4.832158 2.868607 2.017346 3.129035 6.553994 5.680376 3.882546 3.726941 3.910789 4.356203 4.821633 4.651805 6.470811 7.148513 5.146425 4.568973 0.989124 0.000000 3.871370 4.106939 3.671572 5.207961 3.202002 2.212151 3.802292 7.434333 6.824098 4.841457 4.941766 5.415525 5.801940 5.745683 6.188958 7.370048 7.923553 6.394224 5.701039 0.961922 1.574161 0.000000 3.777011 3.796267 4.918861 2.696699 4.338567 5.271842 3.971260 1.827681 1.975530 3.977594 4.171476 4.732317 3.988916 3.419490 5.361553 2.769115 3.319089 2.885316 3.000082 6.659024 6.507535 7.337875 0.000000 2.908577 3.146737 3.986420 1.733965 3.594730 4.548279 3.413711 2.299950 2.325244 3.761466 4.068225 4.764707 4.094017 3.372248 5.521077 3.127448 3.643012 3.046014 2.849333 5.990544 5.918360 6.604343 0.977865 0.000000 4.412678 4.439397 5.413322 3.218750 5.138302 6.083958 4.864451 2.522649 2.590131 4.932747 5.129828 5.600235 4.795668 4.347117 6.193510 3.498775 3.902817 3.502455 3.612119 7.492781 7.347226 8.121995 0.962404 1.557000 0.000000 3.744882 2.875889 4.321741 4.896664 3.542064 3.085559 3.558005 6.257095 4.740157 3.991636 3.472930 2.861698 3.186314 4.812084 3.533983 6.281212 7.109953 3.999705 3.515859 2.683846 1.731644 3.193092 6.018364 5.599058 6.822361 0.000000 3.047205 2.007920 3.616061 4.180921 3.203846 2.932489 3.353995 5.871480 4.177046 3.989624 3.567227 3.045551 3.070906 4.709333 3.832851 6.037472 6.870954 3.465014 2.814337 2.929280 2.134147 3.372593 5.389524 4.915364 6.131169 0.967778 0.000000 3.978288 3.079616 4.806991 4.933799 3.661228 3.375645 3.396330 5.712210 4.249816 3.473893 2.783977 1.924417 2.384972 4.241172 2.564608 5.668800 6.529551 3.507021 3.242809 3.198306 2.323358 3.883297 5.646584 5.364608 6.490163 0.974480 1.527584 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7484,-1.5485,-.17;-.7615,-.6091,-1.2535;-1.7336,-2.4815,-.3324;.5465,-2.108,-.095;-.9801,-.8168,1.121;-1.9168,-.4467,1.2262;-.2967,-.0716,1.3695;3.3419,-.1558,.8702;2.1576,.4828,-1.6083;.5849,1.0447,1.723;.4956,1.7964,1.1044;.2628,2.8166,-.3888;.7926,2.2688,-1.0246;1.544,.8439,1.7885;.557,3.7281,-.4785;3.2448,.4337,1.6424;3.7308,.0301,2.3671;1.4253,1.0073,-1.9724;.6869,.3788,-1.9961;-3.2477,.3924,1.2411;-3.0955,1.0139,.4869;-4.0885,-.0492,1.0883;2.9629,-1.0594,-.6726;2.1415,-1.5607,-.4991;3.5527,-1.6509,-1.1506;-2.3498,1.7601,-.8864;-1.98,.9848,-1.3323;-1.5687,2.3092,-.6917; 0.6372207 0.4730706 0.3880863 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514372186170 -936.514372186 1 9.336490073512e+02 -4.124110507082e+03 1.302412738654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.31% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.09D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.25D+00 1.98D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.47D-02 1.81D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.09D-04 1.26D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-07 3.59D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.36D-10 6.98D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 9.79D-14 2.71D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 9.41D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.437 -0.394 83.612 -0.760 -0.007 76.713 104.634 0.685 99.881 -0.301 0.252 92.426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7253.200S Fri May 5 10:40:11 2023 -24.66160 -24.66026 -24.64170 -19.17093 -19.17060 -19.15273 -19.14815 -19.14513 -19.13859 -19.13547 -19.13110 -6.87563 -1.21326 -1.17266 -1.16486 -1.07289 -1.06079 -1.04569 -1.03916 -1.03559 -1.02571 -1.01865 -1.01673 -0.60709 -0.59356 -0.58452 -0.57130 -0.56428 -0.56131 -0.55562 -0.54874 -0.54241 -0.53043 -0.51690 -0.50345 -0.45817 -0.45012 -0.44494 -0.43799 -0.42809 -0.42086 -0.41448 -0.41017 -0.40447 -0.40005 -0.39181 -0.38337 -0.38004 -0.37197 -0.36226 -0.34925 -0.34492 -0.34395 -0.33744 -0.33344 -0.32653 -0.02133 0.00053 0.01807 0.02241 0.04713 0.04901 0.06655 0.07340 0.08699 0.08858 0.09963 0.11236 0.11630 0.12549 0.12886 0.13348 0.13990 0.14434 0.15137 0.15613 0.16353 0.17083 0.17675 0.17794 0.18546 0.19599 0.19784 0.20477 0.21094 0.21566 0.21994 0.22381 0.23129 0.23398 0.23896 0.24663 0.25063 0.25877 0.26081 0.26243 0.27122 0.27613 0.28034 0.28702 0.28927 0.29619 0.30184 0.30631 0.31226 0.31651 0.32862 0.33312 0.34537 0.35165 0.36346 0.37356 0.38262 0.39241 0.40253 0.41916 0.42843 0.44248 0.45223 0.46575 0.48008 0.48952 0.49009 0.49886 0.50833 0.52470 0.52686 0.53588 0.54097 0.55591 0.55929 0.56520 0.57570 0.59064 0.59721 0.60527 0.61885 0.62402 0.63232 0.64420 0.66055 0.68213 0.70205 0.77938 0.91339 0.93175 0.94262 0.95245 0.96523 0.97323 0.97788 0.99087 0.99180 1.00254 1.00902 1.01915 1.02165 1.03780 1.04423 1.05075 1.05393 1.05908 1.06747 1.07493 1.08839 1.09834 1.11126 1.13629 1.16109 1.17323 1.22766 1.24342 1.25572 1.25899 1.26586 1.27416 1.28320 1.29406 1.30140 1.31356 1.32490 1.33096 1.34765 1.35292 1.36457 1.37812 1.38732 1.38929 1.40536 1.40867 1.42512 1.43029 1.43284 1.45116 1.46030 1.47499 1.48743 1.49551 1.50148 1.51637 1.52665 1.53457 1.55365 1.56479 1.57762 1.58540 1.59127 1.60370 1.62962 1.64855 1.67332 1.70269 1.72224 1.72883 1.74398 1.75545 1.76813 1.79336 1.83086 1.85192 1.87614 1.98333 1.98845 2.00258 2.00869 2.01204 2.02615 2.06026 2.08020 2.13182 2.16672 2.20485 2.21108 2.23786 2.26350 2.27442 2.29208 2.30185 2.32196 2.34078 2.36110 2.37062 2.38827 2.43584 2.47800 2.49156 2.50903 2.55860 2.57937 2.59386 2.63325 2.65691 2.68356 2.69115 2.71837 2.74260 2.78484 2.81860 2.85430 2.90080 3.05423 3.06325 3.08920 3.09485 3.10486 3.11161 3.11806 3.12367 3.12963 3.14490 3.16083 3.16559 3.18995 3.22296 3.26029 3.26729 3.29086 3.29654 3.29832 3.31835 3.32409 3.34613 3.36673 3.45099 3.65288 3.65601 3.67912 3.69118 3.70697 3.72803 3.73238 3.77837 3.79092 3.79936 3.80157 3.81357 3.82327 3.83467 3.86375 3.87029 3.88405 3.88668 3.89486 3.91124 3.92341 3.92629 3.93233 3.94986 3.98216 4.07750 4.23781 4.25652 4.39345 4.64652 4.66381 4.95775 4.97341 4.98633 4.99427 5.00018 5.01543 5.04661 5.08181 5.32064 5.35765 5.36598 5.38817 5.39980 5.43357 5.45704 5.54692 5.62048 5.63586 5.64519 5.64748 5.65304 5.66121 5.72343 5.79862 6.31581 6.33749 6.36854 6.40202 6.42443 6.47522 6.50773 6.64155 6.67671 14.55821 49.84835 49.86083 49.88491 49.88761 49.91018 49.92045 49.94058 49.95228 66.82980 66.83425 66.84618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982824 -0.472178 -0.303792 -0.421829 -0.846876 0.510705 0.537748 0.368613 0.331385 -0.733472 0.366993 -0.751576 0.392903 0.420393 0.310939 -0.657881 0.281578 -0.571005 0.270695 -0.663438 0.371788 0.283092 -0.672570 0.310049 0.310566 -0.540896 0.241633 0.343609 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.982824 -0.472178 -0.303792 -0.421829 0.201578 0.053914 -0.047734 -0.007690 0.031075 -0.008557 -0.051955 0.044346 -0.00000 1.55182773e+00 3.71647940e-01 1.09258100e-01 9.24369658e+01 -3.94214216e-01 8.36115675e+01 -7.59956902e-01 -7.44990648e-03 7.67133216e+01 -4.4541 -1.8576 -0.0011 0.0004 0.0007 3.8313 40.7706 45.7283 52.5807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7701 45.7273 52.5800 58.9239 67.3001 71.0396 72.4509 97.9418 101.6525 133.6404 155.2556 173.2019 178.7708 185.3365 196.7342 225.4281 240.5234 244.3855 252.5098 275.3961 289.9183 305.3052 308.6474 321.4836 341.2969 360.0439 373.5677 399.7748 403.9998 428.4327 437.1019 471.2256 485.8514 497.8108 506.8276 523.2988 568.3767 573.1698 652.7683 667.6641 705.5447 723.9453 738.6424 758.6275 798.6437 877.4965 901.0416 934.9560 985.4009 993.2987 1078.6834 1134.3102 1231.6490 1303.9298 1626.5715 1647.1396 1648.5112 1650.6953 1692.8089 1698.2507 1716.6144 1767.2239 2441.6471 2928.6822 3278.9693 3359.3742 3473.3945 3564.2644 3575.6807 3610.4757 3649.2797 3697.3451 3754.4628 3788.2941 3878.2030 3878.6747 3879.3642 3889.3349 7.0229 5.7178 6.4662 6.0927 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5143722 2.573E-9 1.988E-5 0.2165343 0.2391048 -936.2752674 -936.2743232 -936.3485359 9.9757908,-3.3264655,-6.6493253,4.5986979,-0.2606012,-0.160328 C01 [X(B1F3H16O8)] 1.0638766 1.1546844 0.3051217 1.9196826 0.0238491 -0.0708974 -0.031 1.9704256 0.0764618 -0.1131246 0.0780511 1.821513 -0.7017667 0.173658 -0.0954068 0.177123 -0.9104825 0.2139799 -0.1070016 0.2538608 -0.6638059 -0.4929973 -0.1117284 -0.021311 -0.08609 -1.0328841 -0.2215492 -0.0088 -0.2469323 -0.5448154 -1.1853592 -0.2464898 0.045094 -0.2483938 -0.6523586 -0.0049247 0.0555833 0.0047427 -0.4463971 -1.048739 -0.1946112 0.1494213 -0.2415867 -1.0027239 -0.2551349 0.185291 -0.2567071 -1.0314015 1.2370676 0.2415685 -0.1256529 0.2237327 0.3432485 -0.0804834 -0.0952142 -0.0786334 0.2659442 0.2854551 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0.077693 0.082231 0.1117706 0.2915887 89.6549312|4.3002546|85.9674109|-0.8472485|1.5099117|77.1395127 0.000054577 -0.000000679 -0.000063116 -0.000002907 -0.000006452 0.000004814 -0.000003550 0.000007194 0.000012089 -0.000016585 0.000000882 0.000008577 -0.000009665 0.000019638 0.000047394 -0.000025838 0.000015957 -0.000012532 0.000020989 0.000008508 0.000007376 0.000010752 -0.000014547 -0.000004592 0.000019106 0.000018750 0.000051655 -0.000022759 -0.000000306 0.000007851 0.000001683 0.000004708 -0.000003359 -0.000020475 -0.000016830 0.000022860 -0.000002210 0.000000394 0.000005867 -0.000010311 -0.000017278 -0.000011088 0.000007652 0.000012168 -0.000017324 0.000003969 0.000002476 0.000002267 0.000002571 0.000009918 -0.000003026 0.000010501 -0.000024017 -0.000067769 -0.000011585 0.000000403 0.000010328 0.000012587 -0.000052192 0.000009967 0.000023714 0.000032094 -0.000023269 -0.000017123 0.000007570 0.000007414 -0.000022537 0.000025571 -0.000006860 -0.000021708 -0.000019750 0.000005942 0.000003636 -0.000005523 -0.000001155 -0.000008746 -0.000019846 0.000005119 0.000000823 -0.000001747 0.000000690 0.000023441 0.000012939 0.000003877 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.228,-1.5436,-.6672;-.4257,-.548,-1.4659;-.0588,-2.796,-1.1328;1.6104,-1.253,-.6556;-.2507,-1.4312,.7519;-1.2151,-1.7084,.8879;-.0942,-.5203,1.2312;2.8708,1.6328,.9694;1.2959,2.0705,-1.3288;.0225,.7672,1.9219;-.5403,1.4563,1.5168;-1.4599,2.4912,.3302;-.7783,2.5291,-.3901;.9255,1.1462,1.9959;-1.749,3.3926,.5017;2.5317,1.8421,1.8606;3.2298,1.6256,2.4851;.3637,2.1489,-1.5907;.1179,1.2408,-1.8268;-2.7775,-1.8246,1.0336;-3.0826,-1.0639,.4798;-3.2261,-2.6137,.7153;2.925,1.0984,-.7776;2.5585,.192,-.796;3.6961,1.0972,-1.3536;-3.0362,.2906,-.5981;-2.3364,.0117,-1.2057;-2.6935,1.1186,-.2153; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.228,-1.5436,-.6672;-.4257,-.548,-1.4659;-.0588,-2.796,-1.1328;1.6104,-1.253,-.6556;-.2507,-1.4312,.7519;-1.2151,-1.7084,.8879;-.0942,-.5203,1.2312;2.8708,1.6328,.9694;1.2959,2.0705,-1.3288;.0225,.7672,1.9219;-.5403,1.4563,1.5168;-1.4599,2.4912,.3302;-.7783,2.5291,-.3901;.9255,1.1462,1.9959;-1.749,3.3926,.5017;2.5317,1.8421,1.8606;3.2298,1.6256,2.4851;.3637,2.1489,-1.5907;.1179,1.2408,-1.8268;-2.7775,-1.8246,1.0336;-3.0826,-1.0639,.4798;-3.2261,-2.6137,.7153;2.925,1.0984,-.7776;2.5585,.192,-.796;3.6961,1.0972,-1.3536;-3.0362,.2906,-.5981;-2.3364,.0117,-1.2057;-2.6935,1.1186,-.2153; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.5643192997 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299304092 0.000000 1.434091 0.000000 1.366568 2.301976 0.000000 1.412653 2.302122 2.322649 0.000000 1.501873 2.393624 2.334831 2.340193 0.000000 2.127953 2.740482 2.569658 3.251672 1.012628 0.000000 2.180555 2.717549 3.281513 2.646240 1.041137 1.669072 0.000000 4.444293 4.642554 5.710979 3.543567 4.379366 5.278674 3.673606 0.000000 3.826163 3.136736 5.055288 3.405579 4.356946 5.049630 3.898460 2.820178 0.000000 3.476364 3.661626 4.693991 3.639516 2.505272 2.954509 1.465696 3.125578 3.726491 0.000000 3.789458 3.595425 5.033345 4.084865 3.001178 3.296421 2.046425 3.459314 3.441858 0.977670 0.000000 4.485947 3.678621 5.661967 4.941508 4.126212 4.243561 3.427299 4.461026 3.244045 2.775481 1.823350 0.000000 4.204335 3.278725 5.424551 4.481216 4.155353 4.447573 3.520774 3.995955 2.322413 3.015151 2.200907 0.992469 0.000000 3.848879 4.084171 5.128232 3.640925 3.094227 3.736122 2.098074 2.252740 3.470607 0.982099 1.573018 3.205270 3.241694 0.000000 5.444346 4.598962 6.620167 5.848689 5.057356 5.143395 4.310637 4.965730 3.790768 3.471037 2.498090 0.962004 1.575823 3.798927 0.000000 4.812403 5.052151 6.097740 4.093861 4.436786 5.252621 3.587766 0.976293 3.428040 2.730381 3.115167 4.323922 4.061247 1.755655 4.751314 0.000000 5.384375 5.804999 6.592007 4.557748 4.945896 5.781305 4.150431 1.557712 4.299275 3.367612 3.896191 5.233209 5.014811 2.403950 5.643128 0.961394 0.000000 3.808597 2.812751 4.983913 3.741903 4.322289 4.849184 3.911178 3.620247 0.971502 3.789943 3.309629 2.670714 1.700013 3.766295 3.223100 4.087302 5.010100 0.000000 3.018178 1.904052 4.099766 3.133418 3.731619 4.224248 3.535200 3.943383 1.524458 3.779644 3.414602 2.950587 2.127678 3.908217 3.679344 4.447964 5.331436 0.969900 0.000000 3.464808 3.661685 3.609458 4.736458 2.572739 1.573501 2.990051 6.622737 6.111031 3.917435 4.000345 4.566910 4.997843 4.843957 5.344110 6.505039 7.078020 5.704553 5.095253 0.000000 3.536411 3.333321 3.839804 4.832158 2.868607 2.017346 3.129035 6.553994 5.680376 3.882546 3.726941 3.910789 4.356203 4.821633 4.651805 6.470811 7.148513 5.146425 4.568973 0.989124 0.000000 3.871370 4.106939 3.671572 5.207961 3.202002 2.212151 3.802292 7.434333 6.824098 4.841457 4.941766 5.415525 5.801940 5.745683 6.188958 7.370048 7.923553 6.394224 5.701039 0.961922 1.574161 0.000000 3.777011 3.796267 4.918861 2.696699 4.338567 5.271842 3.971260 1.827681 1.975530 3.977594 4.171476 4.732317 3.988916 3.419490 5.361553 2.769115 3.319089 2.885316 3.000082 6.659024 6.507535 7.337875 0.000000 2.908577 3.146737 3.986420 1.733965 3.594730 4.548279 3.413711 2.299950 2.325244 3.761466 4.068225 4.764707 4.094017 3.372248 5.521077 3.127448 3.643012 3.046014 2.849333 5.990544 5.918360 6.604343 0.977865 0.000000 4.412678 4.439397 5.413322 3.218750 5.138302 6.083958 4.864451 2.522649 2.590131 4.932747 5.129828 5.600235 4.795668 4.347117 6.193510 3.498775 3.902817 3.502455 3.612119 7.492781 7.347226 8.121995 0.962404 1.557000 0.000000 3.744882 2.875889 4.321741 4.896664 3.542064 3.085559 3.558005 6.257095 4.740157 3.991636 3.472930 2.861698 3.186314 4.812084 3.533983 6.281212 7.109953 3.999705 3.515859 2.683846 1.731644 3.193092 6.018364 5.599058 6.822361 0.000000 3.047205 2.007920 3.616061 4.180921 3.203846 2.932489 3.353995 5.871480 4.177046 3.989624 3.567227 3.045551 3.070906 4.709333 3.832851 6.037472 6.870954 3.465014 2.814337 2.929280 2.134147 3.372593 5.389524 4.915364 6.131169 0.967778 0.000000 3.978288 3.079616 4.806991 4.933799 3.661228 3.375645 3.396330 5.712210 4.249816 3.473893 2.783977 1.924417 2.384972 4.241172 2.564608 5.668800 6.529551 3.507021 3.242809 3.198306 2.323358 3.883297 5.646584 5.364608 6.490163 0.974480 1.527584 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7484,-1.5485,-.17;-.7615,-.6091,-1.2535;-1.7336,-2.4815,-.3324;.5465,-2.108,-.095;-.9801,-.8168,1.121;-1.9168,-.4467,1.2262;-.2967,-.0716,1.3695;3.3419,-.1558,.8702;2.1576,.4828,-1.6083;.5849,1.0447,1.723;.4956,1.7964,1.1044;.2628,2.8166,-.3888;.7926,2.2688,-1.0246;1.544,.8439,1.7885;.557,3.7281,-.4785;3.2448,.4337,1.6424;3.7308,.0301,2.3671;1.4253,1.0073,-1.9724;.6869,.3788,-1.9961;-3.2477,.3924,1.2411;-3.0955,1.0139,.4869;-4.0885,-.0492,1.0883;2.9629,-1.0594,-.6726;2.1415,-1.5607,-.4991;3.5527,-1.6509,-1.1506;-2.3498,1.7601,-.8864;-1.98,.9848,-1.3323;-1.5687,2.3092,-.6917; 0.6372207 0.4730706 0.3880863 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514372186170 -936.514372186 1 9.336490099151e+02 -4.124110505387e+03 1.302412734395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT74.300S Fri May 5 10:40:20 2023 -24.66160 -24.66026 -24.64170 -19.17093 -19.17060 -19.15273 -19.14815 -19.14513 -19.13859 -19.13547 -19.13110 -6.87563 -1.21326 -1.17266 -1.16486 -1.07289 -1.06079 -1.04569 -1.03916 -1.03559 -1.02571 -1.01865 -1.01673 -0.60709 -0.59356 -0.58452 -0.57130 -0.56428 -0.56131 -0.55562 -0.54874 -0.54241 -0.53043 -0.51690 -0.50345 -0.45817 -0.45012 -0.44494 -0.43799 -0.42809 -0.42086 -0.41448 -0.41017 -0.40447 -0.40005 -0.39181 -0.38337 -0.38004 -0.37197 -0.36226 -0.34925 -0.34492 -0.34395 -0.33744 -0.33344 -0.32653 -0.02133 0.00053 0.01807 0.02241 0.04713 0.04901 0.06655 0.07340 0.08699 0.08858 0.09963 0.11236 0.11630 0.12549 0.12886 0.13348 0.13990 0.14434 0.15137 0.15613 0.16353 0.17083 0.17675 0.17794 0.18546 0.19599 0.19784 0.20477 0.21094 0.21566 0.21994 0.22381 0.23129 0.23398 0.23896 0.24663 0.25063 0.25877 0.26081 0.26243 0.27122 0.27613 0.28034 0.28702 0.28927 0.29619 0.30184 0.30631 0.31226 0.31651 0.32862 0.33312 0.34537 0.35165 0.36346 0.37356 0.38262 0.39241 0.40253 0.41916 0.42843 0.44248 0.45223 0.46575 0.48008 0.48952 0.49009 0.49886 0.50833 0.52470 0.52686 0.53588 0.54097 0.55591 0.55929 0.56520 0.57570 0.59064 0.59721 0.60527 0.61885 0.62402 0.63232 0.64420 0.66055 0.68213 0.70205 0.77938 0.91339 0.93175 0.94262 0.95245 0.96523 0.97323 0.97788 0.99087 0.99180 1.00254 1.00902 1.01915 1.02165 1.03780 1.04423 1.05075 1.05393 1.05908 1.06747 1.07493 1.08839 1.09834 1.11126 1.13629 1.16109 1.17323 1.22766 1.24342 1.25572 1.25899 1.26586 1.27416 1.28320 1.29406 1.30140 1.31356 1.32490 1.33096 1.34765 1.35292 1.36457 1.37812 1.38732 1.38929 1.40536 1.40867 1.42512 1.43029 1.43284 1.45116 1.46030 1.47499 1.48743 1.49551 1.50148 1.51637 1.52665 1.53457 1.55365 1.56479 1.57762 1.58540 1.59127 1.60370 1.62962 1.64855 1.67332 1.70269 1.72224 1.72883 1.74398 1.75545 1.76813 1.79336 1.83086 1.85192 1.87614 1.98333 1.98845 2.00258 2.00869 2.01204 2.02615 2.06026 2.08020 2.13182 2.16672 2.20485 2.21108 2.23786 2.26350 2.27442 2.29208 2.30185 2.32196 2.34078 2.36110 2.37062 2.38827 2.43584 2.47800 2.49156 2.50903 2.55860 2.57937 2.59386 2.63325 2.65691 2.68356 2.69115 2.71837 2.74260 2.78484 2.81860 2.85430 2.90080 3.05423 3.06325 3.08920 3.09485 3.10486 3.11161 3.11806 3.12367 3.12963 3.14490 3.16083 3.16559 3.18995 3.22296 3.26029 3.26729 3.29086 3.29654 3.29832 3.31835 3.32409 3.34613 3.36673 3.45099 3.65288 3.65601 3.67912 3.69118 3.70697 3.72803 3.73238 3.77837 3.79092 3.79936 3.80157 3.81357 3.82327 3.83467 3.86375 3.87029 3.88405 3.88668 3.89486 3.91124 3.92341 3.92629 3.93233 3.94986 3.98216 4.07750 4.23781 4.25652 4.39345 4.64652 4.66381 4.95775 4.97341 4.98633 4.99427 5.00018 5.01543 5.04661 5.08181 5.32064 5.35765 5.36598 5.38817 5.39980 5.43357 5.45704 5.54692 5.62048 5.63586 5.64519 5.64748 5.65304 5.66121 5.72343 5.79862 6.31581 6.33749 6.36854 6.40202 6.42443 6.47522 6.50773 6.64155 6.67671 14.55821 49.84835 49.86083 49.88491 49.88761 49.91018 49.92045 49.94058 49.95228 66.82980 66.83425 66.84618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982824 -0.472178 -0.303792 -0.421829 -0.846876 0.510705 0.537749 0.368613 0.331385 -0.733472 0.366993 -0.751576 0.392903 0.420393 0.310939 -0.657881 0.281578 -0.571006 0.270695 -0.663438 0.371788 0.283092 -0.672570 0.310049 0.310566 -0.540896 0.241633 0.343609 -0.00000 3.9444 0.9446 0.2777 4.0654 -56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369 13.1458 -4.4328 -8.7130 -6.6102 -0.1495 -0.7369 21.0868 54.1802 6.3124 36.9991 -50.2363 17.7539 24.1886 -21.3794 -7.8411 5.8168 -1341.7499 -954.7380 -701.5761 -76.3236 -19.1654 1.1347 -9.8127 84.9896 9.1169 -503.6686 -352.2309 -316.1472 10.3065 -41.1283 -16.8456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-197 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5143722 RMSD=2.527e-09 Dipole=1.063876,1.1546847,0.3051218 Quadrupole=9.9757949,-3.3264707,-6.6493242,4.5986996,-0.2606023,-0.1603263 PG=C01 [X(B1F3H16O8)] 0 0.2280450946 -1.543581587 -0.6672220103 0 -0.4257370431 -0.5479539889 -1.4659157351 0 -0.0587954273 -2.7959538389 -1.1328351119 0 1.6104476103 -1.2530364959 -0.6556225959 0 -0.2506528292 -1.4312262767 0.7518783011 0 -1.2150569576 -1.7084136156 0.8879217053 0 -0.0941559082 -0.5203267898 1.2311866645 0 2.8708192044 1.632752118 0.9693553882 0 1.295889792 2.0705003383 -1.3287692475 0 0.0225359882 0.7671575959 1.9218622931 0 -0.5403382713 1.4563323712 1.5168322618 0 -1.4599239929 2.491210403 0.3302432693 0 -0.7782883282 2.5291254608 -0.3901252878 0 0.9254993817 1.1462219163 1.9959311677 0 -1.749001165 3.3925916352 0.5017040435 0 2.5316806938 1.8420622483 1.8606033525 0 3.2298184954 1.6255832767 2.485117718 0 0.3636562437 2.1488683647 -1.5907125799 0 0.1179497868 1.2407884369 -1.8267744019 0 -2.7774908206 -1.8245766624 1.0335694582 0 -3.082605819 -1.063899076 0.4798182089 0 -3.226081551 -2.6137229293 0.7152801576 0 2.9249967266 1.098401821 -0.7776287895 0 2.5584922198 0.1920036962 -0.7959958957 0 3.6960555492 1.0971727278 -1.353552203 0 -3.0361993706 0.2905577146 -0.5980883604 0 -2.3364483632 0.0116944749 -1.2056878281 0 -2.6934851625 1.1186059744 -0.2153426331 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.228,-1.5436,-.6672;-.4257,-.548,-1.4659;-.0588,-2.796,-1.1328;1.6104,-1.253,-.6556;-.2507,-1.4312,.7519;-1.2151,-1.7084,.8879;-.0942,-.5203,1.2312;2.8708,1.6328,.9694;1.2959,2.0705,-1.3288;.0225,.7672,1.9219;-.5403,1.4563,1.5168;-1.4599,2.4912,.3302;-.7783,2.5291,-.3901;.9255,1.1462,1.9959;-1.749,3.3926,.5017;2.5317,1.8421,1.8606;3.2298,1.6256,2.4851;.3637,2.1489,-1.5907;.1179,1.2408,-1.8268;-2.7775,-1.8246,1.0336;-3.0826,-1.0639,.4798;-3.2261,-2.6137,.7153;2.925,1.0984,-.7776;2.5585,.192,-.796;3.6961,1.0972,-1.3536;-3.0362,.2906,-.5981;-2.3364,.0117,-1.2057;-2.6935,1.1186,-.2153; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.5643192997 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299304092 0.000000 1.434091 0.000000 1.366568 2.301976 0.000000 1.412653 2.302122 2.322649 0.000000 1.501873 2.393624 2.334831 2.340193 0.000000 2.127953 2.740482 2.569658 3.251672 1.012628 0.000000 2.180555 2.717549 3.281513 2.646240 1.041137 1.669072 0.000000 4.444293 4.642554 5.710979 3.543567 4.379366 5.278674 3.673606 0.000000 3.826163 3.136736 5.055288 3.405579 4.356946 5.049630 3.898460 2.820178 0.000000 3.476364 3.661626 4.693991 3.639516 2.505272 2.954509 1.465696 3.125578 3.726491 0.000000 3.789458 3.595425 5.033345 4.084865 3.001178 3.296421 2.046425 3.459314 3.441858 0.977670 0.000000 4.485947 3.678621 5.661967 4.941508 4.126212 4.243561 3.427299 4.461026 3.244045 2.775481 1.823350 0.000000 4.204335 3.278725 5.424551 4.481216 4.155353 4.447573 3.520774 3.995955 2.322413 3.015151 2.200907 0.992469 0.000000 3.848879 4.084171 5.128232 3.640925 3.094227 3.736122 2.098074 2.252740 3.470607 0.982099 1.573018 3.205270 3.241694 0.000000 5.444346 4.598962 6.620167 5.848689 5.057356 5.143395 4.310637 4.965730 3.790768 3.471037 2.498090 0.962004 1.575823 3.798927 0.000000 4.812403 5.052151 6.097740 4.093861 4.436786 5.252621 3.587766 0.976293 3.428040 2.730381 3.115167 4.323922 4.061247 1.755655 4.751314 0.000000 5.384375 5.804999 6.592007 4.557748 4.945896 5.781305 4.150431 1.557712 4.299275 3.367612 3.896191 5.233209 5.014811 2.403950 5.643128 0.961394 0.000000 3.808597 2.812751 4.983913 3.741903 4.322289 4.849184 3.911178 3.620247 0.971502 3.789943 3.309629 2.670714 1.700013 3.766295 3.223100 4.087302 5.010100 0.000000 3.018178 1.904052 4.099766 3.133418 3.731619 4.224248 3.535200 3.943383 1.524458 3.779644 3.414602 2.950587 2.127678 3.908217 3.679344 4.447964 5.331436 0.969900 0.000000 3.464808 3.661685 3.609458 4.736458 2.572739 1.573501 2.990051 6.622737 6.111031 3.917435 4.000345 4.566910 4.997843 4.843957 5.344110 6.505039 7.078020 5.704553 5.095253 0.000000 3.536411 3.333321 3.839804 4.832158 2.868607 2.017346 3.129035 6.553994 5.680376 3.882546 3.726941 3.910789 4.356203 4.821633 4.651805 6.470811 7.148513 5.146425 4.568973 0.989124 0.000000 3.871370 4.106939 3.671572 5.207961 3.202002 2.212151 3.802292 7.434333 6.824098 4.841457 4.941766 5.415525 5.801940 5.745683 6.188958 7.370048 7.923553 6.394224 5.701039 0.961922 1.574161 0.000000 3.777011 3.796267 4.918861 2.696699 4.338567 5.271842 3.971260 1.827681 1.975530 3.977594 4.171476 4.732317 3.988916 3.419490 5.361553 2.769115 3.319089 2.885316 3.000082 6.659024 6.507535 7.337875 0.000000 2.908577 3.146737 3.986420 1.733965 3.594730 4.548279 3.413711 2.299950 2.325244 3.761466 4.068225 4.764707 4.094017 3.372248 5.521077 3.127448 3.643012 3.046014 2.849333 5.990544 5.918360 6.604343 0.977865 0.000000 4.412678 4.439397 5.413322 3.218750 5.138302 6.083958 4.864451 2.522649 2.590131 4.932747 5.129828 5.600235 4.795668 4.347117 6.193510 3.498775 3.902817 3.502455 3.612119 7.492781 7.347226 8.121995 0.962404 1.557000 0.000000 3.744882 2.875889 4.321741 4.896664 3.542064 3.085559 3.558005 6.257095 4.740157 3.991636 3.472930 2.861698 3.186314 4.812084 3.533983 6.281212 7.109953 3.999705 3.515859 2.683846 1.731644 3.193092 6.018364 5.599058 6.822361 0.000000 3.047205 2.007920 3.616061 4.180921 3.203846 2.932489 3.353995 5.871480 4.177046 3.989624 3.567227 3.045551 3.070906 4.709333 3.832851 6.037472 6.870954 3.465014 2.814337 2.929280 2.134147 3.372593 5.389524 4.915364 6.131169 0.967778 0.000000 3.978288 3.079616 4.806991 4.933799 3.661228 3.375645 3.396330 5.712210 4.249816 3.473893 2.783977 1.924417 2.384972 4.241172 2.564608 5.668800 6.529551 3.507021 3.242809 3.198306 2.323358 3.883297 5.646584 5.364608 6.490163 0.974480 1.527584 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7484,-1.5485,-.17;-.7615,-.6091,-1.2535;-1.7336,-2.4815,-.3324;.5465,-2.108,-.095;-.9801,-.8168,1.121;-1.9168,-.4467,1.2262;-.2967,-.0716,1.3695;3.3419,-.1558,.8702;2.1576,.4828,-1.6083;.5849,1.0447,1.723;.4956,1.7964,1.1044;.2628,2.8166,-.3888;.7926,2.2688,-1.0246;1.544,.8439,1.7885;.557,3.7281,-.4785;3.2448,.4337,1.6424;3.7308,.0301,2.3671;1.4253,1.0073,-1.9724;.6869,.3788,-1.9961;-3.2477,.3924,1.2411;-3.0955,1.0139,.4869;-4.0885,-.0492,1.0883;2.9629,-1.0594,-.6726;2.1415,-1.5607,-.4991;3.5527,-1.6509,-1.1506;-2.3498,1.7601,-.8864;-1.98,.9848,-1.3323;-1.5687,2.3092,-.6917; 0.6372207 0.4730706 0.3880863 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514372186171 -936.514372186 1 9.336490099151e+02 -4.124110505387e+03 1.302412734395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6220 162.67 0.0108 0.000 55 57 -0.17969 56 57 0.61772 56 58 -0.26925 -936.234268319 2 Singlet-A 7.6657 161.74 0.0564 0.000 54 57 0.19435 55 57 0.63686 56 57 0.15970 3 Singlet-A 7.7588 159.80 0.0076 0.000 52 57 0.23879 53 57 -0.16872 54 57 0.59980 55 57 -0.14107 4 Singlet-A 7.9040 156.86 0.0514 0.000 52 57 0.53668 52 60 0.10957 53 57 -0.25470 54 57 -0.27548 55 57 0.16189 5 Singlet-A 8.0692 153.65 0.0165 0.000 50 57 -0.11316 51 57 0.44923 51 58 -0.13214 51 59 0.15357 52 57 0.19905 52 58 -0.11465 53 57 0.33738 53 58 -0.20320 6 Singlet-A 8.1098 152.88 0.0347 0.000 51 57 0.37982 51 58 -0.11990 52 57 -0.14585 53 57 -0.24298 53 58 0.22065 53 59 0.10952 56 57 0.16474 56 58 0.34577 56 59 0.11237 7 Singlet-A 8.1665 151.82 0.0247 0.000 51 57 -0.18858 52 57 0.13552 53 57 0.29350 53 58 -0.13085 56 57 0.24064 56 58 0.50592 8 Singlet-A 8.1948 151.30 0.0832 0.000 50 57 0.63868 50 58 0.17060 51 57 0.14393 9 Singlet-A 8.4053 147.51 0.0146 0.000 55 58 0.67092 55 59 -0.14289 10 Singlet-A 8.4678 146.42 0.0176 0.000 52 57 0.12160 52 58 0.10580 53 57 0.33285 53 58 0.37765 53 59 0.16233 54 58 0.33226 56 58 -0.10393 56 59 0.17523 11 Singlet-A 8.5274 145.40 0.0042 0.000 51 57 -0.10272 52 57 -0.13460 52 58 -0.16917 53 58 -0.21934 54 58 0.55388 54 59 -0.16302 56 59 -0.13780 12 Singlet-A 8.6349 143.58 0.0074 0.000 53 58 -0.20568 53 59 -0.10619 56 59 0.64138 13 Singlet-A 8.7192 142.20 0.0127 0.000 49 57 -0.17883 51 57 0.20778 51 58 0.35887 51 59 -0.21776 52 58 0.34273 52 59 -0.11023 52 60 0.15263 54 58 0.11141 14 Singlet-A 8.7584 141.56 0.0082 0.000 51 57 0.16153 51 58 0.39579 51 59 -0.16971 52 57 0.13518 52 58 -0.32585 52 60 -0.19408 53 58 0.12690 53 60 0.11017 54 60 -0.12270 55 59 -0.11553 55 60 0.12100 15 Singlet-A 8.8261 140.47 0.0274 0.000 49 57 0.53525 52 60 0.11917 54 60 0.13931 55 59 -0.26583 55 60 -0.22700 16 Singlet-A 8.8606 139.93 0.0053 0.000 49 57 0.21014 52 58 0.37819 52 60 -0.26387 53 58 -0.19945 53 60 0.15526 54 60 -0.21044 55 60 0.26930 17 Singlet-A 8.8912 139.45 0.0001 0.000 49 57 0.26949 55 58 0.12925 55 59 0.60762 18 Singlet-A 8.9540 138.47 0.0017 0.000 52 60 -0.10951 54 59 -0.17093 56 60 0.61475 56 61 -0.14640 19 Singlet-A 8.9741 138.16 0.0045 0.000 48 57 0.17310 51 58 -0.20334 54 58 0.13690 54 59 0.54673 56 60 0.22967 20 Singlet-A 9.0073 137.65 0.0039 0.000 48 57 0.48236 49 57 -0.13120 50 58 0.10939 52 60 -0.17503 55 60 -0.38989 PT5276.600S Fri May 5 10:51:21 2023 -24.66160 -24.66026 -24.64170 -19.17093 -19.17060 -19.15273 -19.14815 -19.14513 -19.13859 -19.13547 -19.13110 -6.87563 -1.21326 -1.17266 -1.16486 -1.07289 -1.06079 -1.04569 -1.03916 -1.03559 -1.02571 -1.01865 -1.01673 -0.60709 -0.59356 -0.58452 -0.57130 -0.56428 -0.56131 -0.55562 -0.54874 -0.54241 -0.53043 -0.51690 -0.50345 -0.45817 -0.45012 -0.44494 -0.43799 -0.42809 -0.42086 -0.41448 -0.41017 -0.40447 -0.40005 -0.39181 -0.38337 -0.38004 -0.37197 -0.36226 -0.34925 -0.34492 -0.34395 -0.33744 -0.33344 -0.32653 -0.02133 0.00053 0.01807 0.02241 0.04713 0.04901 0.06655 0.07340 0.08699 0.08858 0.09963 0.11236 0.11630 0.12549 0.12886 0.13348 0.13990 0.14434 0.15137 0.15613 0.16353 0.17083 0.17675 0.17794 0.18546 0.19599 0.19784 0.20477 0.21094 0.21566 0.21994 0.22381 0.23129 0.23398 0.23896 0.24663 0.25063 0.25877 0.26081 0.26243 0.27122 0.27613 0.28034 0.28702 0.28927 0.29619 0.30184 0.30631 0.31226 0.31651 0.32862 0.33312 0.34537 0.35165 0.36346 0.37356 0.38262 0.39241 0.40253 0.41916 0.42843 0.44248 0.45223 0.46575 0.48008 0.48952 0.49009 0.49886 0.50833 0.52470 0.52686 0.53588 0.54097 0.55591 0.55929 0.56520 0.57570 0.59064 0.59721 0.60527 0.61885 0.62402 0.63232 0.64420 0.66055 0.68213 0.70205 0.77938 0.91339 0.93175 0.94262 0.95245 0.96523 0.97323 0.97788 0.99087 0.99180 1.00254 1.00902 1.01915 1.02165 1.03780 1.04423 1.05075 1.05393 1.05908 1.06747 1.07493 1.08839 1.09834 1.11126 1.13629 1.16109 1.17323 1.22766 1.24342 1.25572 1.25899 1.26586 1.27416 1.28320 1.29406 1.30140 1.31356 1.32490 1.33096 1.34765 1.35292 1.36457 1.37812 1.38732 1.38929 1.40536 1.40867 1.42512 1.43029 1.43284 1.45116 1.46030 1.47499 1.48743 1.49551 1.50148 1.51637 1.52665 1.53457 1.55365 1.56479 1.57762 1.58540 1.59127 1.60370 1.62962 1.64855 1.67332 1.70269 1.72224 1.72883 1.74398 1.75545 1.76813 1.79336 1.83086 1.85192 1.87614 1.98333 1.98845 2.00258 2.00869 2.01204 2.02615 2.06026 2.08020 2.13182 2.16672 2.20485 2.21108 2.23786 2.26350 2.27442 2.29208 2.30185 2.32196 2.34078 2.36110 2.37062 2.38827 2.43584 2.47800 2.49156 2.50903 2.55860 2.57937 2.59386 2.63325 2.65691 2.68356 2.69115 2.71837 2.74260 2.78484 2.81860 2.85430 2.90080 3.05423 3.06325 3.08920 3.09485 3.10486 3.11161 3.11806 3.12367 3.12963 3.14490 3.16083 3.16559 3.18995 3.22296 3.26029 3.26729 3.29086 3.29654 3.29832 3.31835 3.32409 3.34613 3.36673 3.45099 3.65288 3.65601 3.67912 3.69118 3.70697 3.72803 3.73238 3.77837 3.79092 3.79936 3.80157 3.81357 3.82327 3.83467 3.86375 3.87029 3.88405 3.88668 3.89486 3.91124 3.92341 3.92629 3.93233 3.94986 3.98216 4.07750 4.23781 4.25652 4.39345 4.64652 4.66381 4.95775 4.97341 4.98633 4.99427 5.00018 5.01543 5.04661 5.08181 5.32064 5.35765 5.36598 5.38817 5.39980 5.43357 5.45704 5.54692 5.62048 5.63586 5.64519 5.64748 5.65304 5.66121 5.72343 5.79862 6.31581 6.33749 6.36854 6.40202 6.42443 6.47522 6.50773 6.64155 6.67671 14.55821 49.84835 49.86083 49.88491 49.88761 49.91018 49.92045 49.94058 49.95228 66.82980 66.83425 66.84618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982824 -0.472178 -0.303792 -0.421829 -0.846876 0.510705 0.537749 0.368613 0.331385 -0.733472 0.366993 -0.751576 0.392903 0.420393 0.310939 -0.657881 0.281578 -0.571006 0.270695 -0.663438 0.371788 0.283092 -0.672570 0.310049 0.310566 -0.540896 0.241633 0.343609 -0.00000 3.9444 0.9446 0.2777 4.0654 -56.8435 -74.4221 -78.7023 -6.6102 -0.1495 -0.7369 13.1458 -4.4328 -8.7130 -6.6102 -0.1495 -0.7369 21.0868 54.1802 6.3124 36.9991 -50.2363 17.7539 24.1886 -21.3794 -7.8411 5.8168 -1341.7499 -954.7380 -701.5761 -76.3236 -19.1654 1.1347 -9.8127 84.9896 9.1169 -503.6686 -352.2309 -316.1472 10.3065 -41.1283 -16.8456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-197 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5143722 RMSD=2.527e-09 PG=C01 [X(B1F3H16O8)] 0 0.2280450946 -1.543581587 -0.6672220103 0 -0.4257370431 -0.5479539889 -1.4659157351 0 -0.0587954273 -2.7959538389 -1.1328351119 0 1.6104476103 -1.2530364959 -0.6556225959 0 -0.2506528292 -1.4312262767 0.7518783011 0 -1.2150569576 -1.7084136156 0.8879217053 0 -0.0941559082 -0.5203267898 1.2311866645 0 2.8708192044 1.632752118 0.9693553882 0 1.295889792 2.0705003383 -1.3287692475 0 0.0225359882 0.7671575959 1.9218622931 0 -0.5403382713 1.4563323712 1.5168322618 0 -1.4599239929 2.491210403 0.3302432693 0 -0.7782883282 2.5291254608 -0.3901252878 0 0.9254993817 1.1462219163 1.9959311677 0 -1.749001165 3.3925916352 0.5017040435 0 2.5316806938 1.8420622483 1.8606033525 0 3.2298184954 1.6255832767 2.485117718 0 0.3636562437 2.1488683647 -1.5907125799 0 0.1179497868 1.2407884369 -1.8267744019 0 -2.7774908206 -1.8245766624 1.0335694582 0 -3.082605819 -1.063899076 0.4798182089 0 -3.226081551 -2.6137229293 0.7152801576 0 2.9249967266 1.098401821 -0.7776287895 0 2.5584922198 0.1920036962 -0.7959958957 0 3.6960555492 1.0971727278 -1.353552203 0 -3.0361993706 0.2905577146 -0.5980883604 0 -2.3364483632 0.0116944749 -1.2056878281 0 -2.6934851625 1.1186059744 -0.2153426331 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.228,-1.5436,-.6672;-.4257,-.548,-1.4659;-.0588,-2.796,-1.1328;1.6104,-1.253,-.6556;-.2507,-1.4312,.7519;-1.2151,-1.7084,.8879;-.0942,-.5203,1.2312;2.8708,1.6328,.9694;1.2959,2.0705,-1.3288;.0225,.7672,1.9219;-.5403,1.4563,1.5168;-1.4599,2.4912,.3302;-.7783,2.5291,-.3901;.9255,1.1462,1.9959;-1.749,3.3926,.5017;2.5317,1.8421,1.8606;3.2298,1.6256,2.4851;.3637,2.1489,-1.5907;.1179,1.2408,-1.8268;-2.7775,-1.8246,1.0336;-3.0826,-1.0639,.4798;-3.2261,-2.6137,.7153;2.925,1.0984,-.7776;2.5585,.192,-.796;3.6961,1.0972,-1.3536;-3.0362,.2906,-.5981;-2.3364,.0117,-1.2057;-2.6935,1.1186,-.2153; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 951.5643192997 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299304092 0.000000 1.434091 0.000000 1.366568 2.301976 0.000000 1.412653 2.302122 2.322649 0.000000 1.501873 2.393624 2.334831 2.340193 0.000000 2.127953 2.740482 2.569658 3.251672 1.012628 0.000000 2.180555 2.717549 3.281513 2.646240 1.041137 1.669072 0.000000 4.444293 4.642554 5.710979 3.543567 4.379366 5.278674 3.673606 0.000000 3.826163 3.136736 5.055288 3.405579 4.356946 5.049630 3.898460 2.820178 0.000000 3.476364 3.661626 4.693991 3.639516 2.505272 2.954509 1.465696 3.125578 3.726491 0.000000 3.789458 3.595425 5.033345 4.084865 3.001178 3.296421 2.046425 3.459314 3.441858 0.977670 0.000000 4.485947 3.678621 5.661967 4.941508 4.126212 4.243561 3.427299 4.461026 3.244045 2.775481 1.823350 0.000000 4.204335 3.278725 5.424551 4.481216 4.155353 4.447573 3.520774 3.995955 2.322413 3.015151 2.200907 0.992469 0.000000 3.848879 4.084171 5.128232 3.640925 3.094227 3.736122 2.098074 2.252740 3.470607 0.982099 1.573018 3.205270 3.241694 0.000000 5.444346 4.598962 6.620167 5.848689 5.057356 5.143395 4.310637 4.965730 3.790768 3.471037 2.498090 0.962004 1.575823 3.798927 0.000000 4.812403 5.052151 6.097740 4.093861 4.436786 5.252621 3.587766 0.976293 3.428040 2.730381 3.115167 4.323922 4.061247 1.755655 4.751314 0.000000 5.384375 5.804999 6.592007 4.557748 4.945896 5.781305 4.150431 1.557712 4.299275 3.367612 3.896191 5.233209 5.014811 2.403950 5.643128 0.961394 0.000000 3.808597 2.812751 4.983913 3.741903 4.322289 4.849184 3.911178 3.620247 0.971502 3.789943 3.309629 2.670714 1.700013 3.766295 3.223100 4.087302 5.010100 0.000000 3.018178 1.904052 4.099766 3.133418 3.731619 4.224248 3.535200 3.943383 1.524458 3.779644 3.414602 2.950587 2.127678 3.908217 3.679344 4.447964 5.331436 0.969900 0.000000 3.464808 3.661685 3.609458 4.736458 2.572739 1.573501 2.990051 6.622737 6.111031 3.917435 4.000345 4.566910 4.997843 4.843957 5.344110 6.505039 7.078020 5.704553 5.095253 0.000000 3.536411 3.333321 3.839804 4.832158 2.868607 2.017346 3.129035 6.553994 5.680376 3.882546 3.726941 3.910789 4.356203 4.821633 4.651805 6.470811 7.148513 5.146425 4.568973 0.989124 0.000000 3.871370 4.106939 3.671572 5.207961 3.202002 2.212151 3.802292 7.434333 6.824098 4.841457 4.941766 5.415525 5.801940 5.745683 6.188958 7.370048 7.923553 6.394224 5.701039 0.961922 1.574161 0.000000 3.777011 3.796267 4.918861 2.696699 4.338567 5.271842 3.971260 1.827681 1.975530 3.977594 4.171476 4.732317 3.988916 3.419490 5.361553 2.769115 3.319089 2.885316 3.000082 6.659024 6.507535 7.337875 0.000000 2.908577 3.146737 3.986420 1.733965 3.594730 4.548279 3.413711 2.299950 2.325244 3.761466 4.068225 4.764707 4.094017 3.372248 5.521077 3.127448 3.643012 3.046014 2.849333 5.990544 5.918360 6.604343 0.977865 0.000000 4.412678 4.439397 5.413322 3.218750 5.138302 6.083958 4.864451 2.522649 2.590131 4.932747 5.129828 5.600235 4.795668 4.347117 6.193510 3.498775 3.902817 3.502455 3.612119 7.492781 7.347226 8.121995 0.962404 1.557000 0.000000 3.744882 2.875889 4.321741 4.896664 3.542064 3.085559 3.558005 6.257095 4.740157 3.991636 3.472930 2.861698 3.186314 4.812084 3.533983 6.281212 7.109953 3.999705 3.515859 2.683846 1.731644 3.193092 6.018364 5.599058 6.822361 0.000000 3.047205 2.007920 3.616061 4.180921 3.203846 2.932489 3.353995 5.871480 4.177046 3.989624 3.567227 3.045551 3.070906 4.709333 3.832851 6.037472 6.870954 3.465014 2.814337 2.929280 2.134147 3.372593 5.389524 4.915364 6.131169 0.967778 0.000000 3.978288 3.079616 4.806991 4.933799 3.661228 3.375645 3.396330 5.712210 4.249816 3.473893 2.783977 1.924417 2.384972 4.241172 2.564608 5.668800 6.529551 3.507021 3.242809 3.198306 2.323358 3.883297 5.646584 5.364608 6.490163 0.974480 1.527584 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7484,-1.5485,-.17;-.7615,-.6091,-1.2535;-1.7336,-2.4815,-.3324;.5465,-2.108,-.095;-.9801,-.8168,1.121;-1.9168,-.4467,1.2262;-.2967,-.0716,1.3695;3.3419,-.1558,.8702;2.1576,.4828,-1.6083;.5849,1.0447,1.723;.4956,1.7964,1.1044;.2628,2.8166,-.3888;.7926,2.2688,-1.0246;1.544,.8439,1.7885;.557,3.7281,-.4785;3.2448,.4337,1.6424;3.7308,.0301,2.3671;1.4253,1.0073,-1.9724;.6869,.3788,-1.9961;-3.2477,.3924,1.2411;-3.0955,1.0139,.4869;-4.0885,-.0492,1.0883;2.9629,-1.0594,-.6726;2.1415,-1.5607,-.4991;3.5527,-1.6509,-1.1506;-2.3498,1.7601,-.8864;-1.98,.9848,-1.3323;-1.5687,2.3092,-.6917; 0.6372207 0.4730706 0.3880863 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.55D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.520893256707 -936.561459987468 -0.040566730761 -936.561665298251 -0.000205310783 -936.561944530427 -0.000279232176 -936.561962129659 -0.000017599232 -936.561963392693 -0.000001263034 -936.561963480350 -0.000000087657 -936.561963493327 -0.000000012977 -936.561963493443 -0.000000000116 -936.561963493550 -0.000000000107 -936.561963494 10 9.335106199046e+02 -4.124341242719e+03 1.302734270430e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2500.200S Fri May 5 10:56:34 2023 -24.65840 -24.65643 -24.63899 -19.16767 -19.16763 -19.15103 -19.14711 -19.14438 -19.13708 -19.13444 -19.13036 -6.86381 -1.20802 -1.16813 -1.16033 -1.06929 -1.05704 -1.04307 -1.03686 -1.03331 -1.02294 -1.01634 -1.01453 -0.60237 -0.58995 -0.58062 -0.56853 -0.56177 -0.55870 -0.55276 -0.54617 -0.53989 -0.52704 -0.51248 -0.49960 -0.45643 -0.44896 -0.44312 -0.43549 -0.42563 -0.41977 -0.41317 -0.40853 -0.40284 -0.39872 -0.39089 -0.38198 -0.37809 -0.37071 -0.36012 -0.34807 -0.34435 -0.34353 -0.33682 -0.33275 -0.32638 -0.02059 0.00051 0.01724 0.02208 0.04628 0.04859 0.06571 0.07276 0.08595 0.08697 0.09886 0.11107 0.11581 0.12533 0.12855 0.13257 0.13838 0.14314 0.14842 0.15443 0.16144 0.16746 0.17440 0.17563 0.18291 0.19344 0.19581 0.20071 0.20656 0.21171 0.21649 0.21959 0.22510 0.22855 0.23243 0.24034 0.24579 0.25358 0.25504 0.25674 0.26340 0.27147 0.27294 0.27994 0.28262 0.29215 0.29483 0.29707 0.30425 0.30807 0.31263 0.32848 0.33402 0.33991 0.35484 0.35901 0.37195 0.38424 0.38653 0.39377 0.40553 0.41921 0.42620 0.43253 0.44375 0.45641 0.46402 0.47662 0.47929 0.48243 0.49409 0.50006 0.50398 0.50972 0.51463 0.51919 0.52400 0.53605 0.54760 0.55116 0.55821 0.56733 0.57992 0.58381 0.59798 0.61258 0.61752 0.62771 0.62978 0.63928 0.65011 0.66291 0.66956 0.67603 0.68195 0.68587 0.70348 0.71298 0.71466 0.73390 0.74157 0.75173 0.76624 0.78032 0.79154 0.80935 0.81772 0.82200 0.82308 0.83380 0.83621 0.84766 0.85639 0.86399 0.88242 0.88603 0.88781 0.89821 0.91154 0.91988 0.92745 0.93160 0.93766 0.94568 0.95909 0.96884 0.97354 0.98047 0.98505 0.99590 0.99773 1.00352 1.01693 1.02308 1.02973 1.03567 1.04242 1.05536 1.06472 1.06672 1.07121 1.08178 1.09089 1.09804 1.10498 1.11248 1.12397 1.13189 1.13733 1.14100 1.14322 1.15719 1.16691 1.18046 1.18693 1.19173 1.20679 1.21101 1.22339 1.22912 1.23279 1.23791 1.25693 1.25861 1.26556 1.28015 1.28461 1.29372 1.30075 1.31393 1.32368 1.32435 1.34424 1.34591 1.35656 1.36317 1.36544 1.37620 1.38143 1.39899 1.40736 1.41980 1.42407 1.43443 1.44484 1.44956 1.45467 1.46264 1.48134 1.48600 1.49305 1.50708 1.51437 1.52219 1.53222 1.54028 1.55671 1.56063 1.56344 1.58799 1.59010 1.61129 1.62257 1.62526 1.63258 1.63913 1.64492 1.67199 1.67697 1.70094 1.70709 1.72299 1.75055 1.76701 1.78447 1.79211 1.80184 1.81673 1.83895 1.87065 1.87978 1.90002 1.92301 1.93999 1.96572 1.98066 1.99846 2.01117 2.05317 2.07116 2.08679 2.11670 2.13629 2.14432 2.17909 2.18797 2.19701 2.22290 2.23394 2.25360 2.27476 2.31681 2.32964 2.34544 2.46174 2.52967 2.61650 2.62664 2.63799 2.68435 2.70584 2.70969 2.72017 2.74570 2.75140 2.76712 2.77223 2.78799 2.79826 2.82373 2.83832 2.85865 2.88318 2.90548 2.96577 2.98908 3.03084 3.07214 3.11056 3.11539 3.14128 3.14547 3.17261 3.19271 3.20651 3.22496 3.24182 3.25597 3.27619 3.28096 3.29944 3.31642 3.32627 3.33035 3.34688 3.36435 3.38065 3.39132 3.39454 3.40069 3.41997 3.42408 3.42851 3.44227 3.44761 3.46927 3.47345 3.48310 3.49224 3.49523 3.50755 3.51767 3.52082 3.53982 3.55835 3.56934 3.58586 3.61659 3.65072 3.72045 3.74671 3.77397 3.78575 3.81427 3.85545 3.90465 3.91598 3.94678 3.98486 3.99690 4.01863 4.02241 4.08669 4.08910 4.09929 4.11084 4.12365 4.14593 4.16299 4.18724 4.19499 4.21394 4.22944 4.26154 4.28153 4.30941 4.32612 4.34139 4.34935 4.35916 4.36925 4.37877 4.40352 4.60969 4.61783 4.62325 4.62616 4.64826 4.66624 4.68411 4.68957 4.69349 4.69815 4.71028 4.71995 4.74373 4.76038 4.77213 4.79200 4.80116 4.80481 4.82010 4.82564 4.83097 4.84530 4.86662 4.88935 4.91246 4.93934 4.96962 4.98384 4.99316 5.01704 5.04284 5.05837 5.07107 5.07967 5.08799 5.09407 5.11129 5.11834 5.13149 5.15058 5.15899 5.16710 5.18178 5.19956 5.20522 5.22640 5.23272 5.23933 5.24958 5.26749 5.27375 5.27485 5.28752 5.29254 5.29739 5.30098 5.31884 5.33563 5.35371 5.36959 5.38476 5.39180 5.40469 5.41681 5.43239 5.43785 5.44644 5.45624 5.46097 5.48095 5.49284 5.50457 5.52061 5.53490 5.55055 5.55925 5.57773 5.58164 5.59044 5.59709 5.60074 5.60344 5.61675 5.64990 5.67265 5.68858 5.71470 5.72960 5.73995 5.75120 5.75939 5.77222 5.78199 5.80270 5.81909 5.83332 5.85844 5.86891 5.93856 6.09049 6.41910 6.47337 6.49842 6.52282 6.53938 6.60391 6.64578 6.64661 6.65568 6.66240 6.67285 6.71065 6.74289 6.74980 6.76747 6.81562 6.86516 6.89971 6.91191 6.93288 6.94336 6.95755 6.95940 6.98671 6.99242 6.99882 7.00680 7.01554 7.02821 7.04108 7.05995 7.07448 7.08136 7.09501 7.14018 7.15920 7.18919 7.23891 7.33359 7.37754 7.42806 7.45206 7.48248 7.66115 8.02792 8.05615 14.33012 14.34729 14.35617 14.36318 14.37188 14.37711 14.38488 14.39034 14.40428 14.40824 14.41585 14.42701 14.42768 14.43299 14.43846 14.44765 14.45147 14.45857 14.46606 14.48111 14.48644 14.49294 14.50945 14.61078 14.64893 14.65193 14.65479 14.66588 14.67592 14.68897 14.69477 14.77849 14.95295 15.02779 15.03156 15.03609 15.05279 15.05629 15.08948 15.09172 16.00903 19.34248 19.35298 19.36498 19.36721 19.38104 19.40158 19.42606 19.43974 19.45256 19.48190 19.51818 19.58646 19.59038 19.63275 19.65589 49.97636 50.00190 50.00868 50.01226 50.03487 50.04947 50.05863 50.11611 66.99015 67.06430 67.09368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.157466 -0.455622 -0.359225 -0.434223 -1.057225 0.522867 0.667939 0.382844 0.314216 -0.769244 0.358773 -0.709881 0.440503 0.424282 0.266485 -0.644902 0.237116 -0.605166 0.283085 -0.670862 0.426401 0.227660 -0.648565 0.375324 0.270853 -0.610560 0.275807 0.333857 -0.00000 3.7789 1.1116 0.3787 3.9572 -56.6657 -73.8331 -77.7184 -6.3853 -0.3590 -0.6804 12.7400 -4.4274 -8.3126 -6.3853 -0.3590 -0.6804 20.1064 53.4128 6.8199 35.5679 -47.2393 17.2363 23.2140 -20.2486 -7.5014 5.8540 -1345.3955 -951.4092 -694.4981 -73.3819 -20.8145 0.0732 -9.4799 81.7478 8.8634 -500.0898 -348.6119 -314.1097 10.3651 -39.6541 -15.4964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-197 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5619635 RMSD=2.692e-09 Dipole=0.9772608,1.1584295,0.3562467 Quadrupole=9.594063,-3.2267954,-6.3672677,4.531484,-0.3651155,-0.2640714 PG=C01[X(B1F3H16O8)] 0 0.2280450946 -1.543581587 -0.6672220103 0 -0.4257370431 -0.5479539889 -1.4659157351 0 -0.0587954273 -2.7959538389 -1.1328351119 0 1.6104476103 -1.2530364959 -0.6556225959 0 -0.2506528292 -1.4312262767 0.7518783011 0 -1.2150569576 -1.7084136156 0.8879217053 0 -0.0941559082 -0.5203267898 1.2311866645 0 2.8708192044 1.632752118 0.9693553882 0 1.295889792 2.0705003383 -1.3287692475 0 0.0225359882 0.7671575959 1.9218622931 0 -0.5403382713 1.4563323712 1.5168322618 0 -1.4599239929 2.491210403 0.3302432693 0 -0.7782883282 2.5291254608 -0.3901252878 0 0.9254993817 1.1462219163 1.9959311677 0 -1.749001165 3.3925916352 0.5017040435 0 2.5316806938 1.8420622483 1.8606033525 0 3.2298184954 1.6255832767 2.485117718 0 0.3636562437 2.1488683647 -1.5907125799 0 0.1179497868 1.2407884369 -1.8267744019 0 -2.7774908206 -1.8245766624 1.0335694582 0 -3.082605819 -1.063899076 0.4798182089 0 -3.226081551 -2.6137229293 0.7152801576 0 2.9249967266 1.098401821 -0.7776287895 0 2.5584922198 0.1920036962 -0.7959958957 0 3.6960555492 1.0971727278 -1.353552203 0 -3.0361993706 0.2905577146 -0.5980883604 0 -2.3364483632 0.0116944749 -1.2056878281 0 -2.6934851625 1.1186059744 -0.2153426331